CAS RN: 2545-89-3
H-TYR-GLU-OH
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2545-89-3
- Purity/Analytical Methods: >99.0%
2545-89-3 / (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
Basic Information
CAS
2545-89-3
Multi CAS
No
Molecular Formula
C14H18N2O6
Molecular Weight
310.300000
Exact Mass
310.116486
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O
InChI
InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1
InChIKey
PDSLRCZINIDLMU-QWRGUYRKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
5
Molar refractivity
76.22
TPSA
149.95
LogP / Solubility
WLOGP
-0.3
MLOGP
-0.25
XLogP3
-3.6
Consensus LogP
-1.38
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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