CAS RN: 22951-94-6
H-PHE-ILE-OH
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS22951-94-6
- Purity/Analytical Methods: >99.0%
22951-94-6 / (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoic acid
Basic Information
CAS
22951-94-6
Multi CAS
No
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13-/m0/s1
InChIKey
JWBLQDDHSDGEGR-DRZSPHRISA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
77.14
TPSA
92.42
LogP / Solubility
WLOGP
1.17
MLOGP
1.04
XLogP3
-1.3
Consensus LogP
0.3
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
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
-
H-ILE-PHE-OH
- CAS RN: 22951-98-0
- Product Code: starshine_CAS22951-98-0
- Purity/Analytical method: >99.0%
-
1,2-BENZISOTHIAZOL-3(2H)-ONE, 5-NITRO, 1,1-DIOXIDE
- CAS RN: 22952-20-1
- Product Code: SSC-111598
-
6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide
- CAS RN: 22952-24-5
- Product Code: SSC-111599
-
-
-
