[email protected]
CAS 104504-42-9 AC-D-BPA-OH molecular structure lightbox
CAS RN: 104504-42-9

AC-D-BPA-OH

  • Product code: SSC-006311
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104504-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

104504-42-9 / (2R)-2-acetamido-3-(4-benzoylphenyl)propanoic acid

Acetyl-4-benzoyl-D-phenylalanine | AC-D-BPA-OH | Ac-p-Bz-D-Phe-OH

Standard CAS: 104504-42-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104504-42-9
Multi CAS
Yes
Molecular Formula
C18H17NO4
Molecular Weight
311.300000
Exact Mass
311.115758
SMILES
CC(=O)N[C@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H17NO4/c1-12(20)19-16(18(22)23)11-13-7-9-15(10-8-13)17(21)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,19,20)(H,22,23)/t16-/m1/s1
InChIKey
WLYJTWQCNXWBRA-MRXNPFEDSA-N
Synonyms
Acetyl-4-benzoyl-D-phenylalanine AC-D-BPA-OH Ac-p-Bz-D-Phe-OH (2R)-2-acetamido-3-(4-benzoylphenyl)propanoic Acid MFCD00672369

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.26
TPSA
83.47

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
1.5
Consensus LogP
1.79
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us