(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

C25H28FN3O8S — CID 57391399

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H28FN3O8S/c1-38-11-10-18(23(34)29-20(25(36)37)13-21(31)32)27-24(35)19(12-14-2-8-17(30)9-3-14)28-22(33)15-4-6-16(26)7-5-15/h2-9,18-20,30H,10-13H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t18-,19-,20-/m0/s1
InChIKeyGFVBWYCSKICLRP-UFYCRDLUSA-N
MW549.58 g/mol
LogP1.15
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 57391399) has the molecular formula C25H28FN3O8S and a molecular weight of 549.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID57391399
Molecular FormulaC25H28FN3O8S
Molecular Weight549.58 g/mol
Exact Mass549.16
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H28FN3O8S/c1-38-11-10-18(23(34)29-20(25(36)37)13-21(31)32)27-24(35)19(12-14-2-8-17(30)9-3-14)28-22(33)15-4-6-16(26)7-5-15/h2-9,18-20,30H,10-13H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t18-,19-,20-/m0/s1
InChIKeyGFVBWYCSKICLRP-UFYCRDLUSA-N
XLogP1.15
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 57391399) is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is GFVBWYCSKICLRP-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H28FN3O8S/c1-38-11-10-18(23(34)29-20(25(36)37)13-21(31)32)27-24(35)19(12-14-2-8-17(30)9-3-14)28-22(33)15-4-6-16(26)7-5-15/h2-9,18-20,30H,10-13H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid has a molecular weight of 549.58 g/mol, XLogP of 1.15, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 57391399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).