3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid

C28H25ClFN3O5 — CID 11145939

IUPAC3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H25ClFN3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
InChIKeyLBPPQMINXRJBEJ-RDGATRHJSA-N
MW537.98 g/mol
LogP4.05
Rot. Bonds11

About 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid

3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid (PubChem CID 11145939) has the molecular formula C28H25ClFN3O5 and a molecular weight of 537.98 g/mol. Its IUPAC name is 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid
PubChem CID11145939
Molecular FormulaC28H25ClFN3O5
Molecular Weight537.98 g/mol
Exact Mass537.15
IUPAC Name3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid
SMILESCc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H25ClFN3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1
InChIKeyLBPPQMINXRJBEJ-RDGATRHJSA-N
XLogP4.05
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 9825355
3-[2-Cyano-2-(2-diphenylacetylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 9829646
5-[(R)-2-Cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-2-fluoro-benzoic acid
CID 9891108
3-[2-(2-Benzoylamino-3-m-tolyl-propionylamino)-2-cyano-ethoxymethyl]-benzoic acid
CID 9913250
3-{2-Cyano-2-[2-(2,4-difluoro-benzoylamino)-3-m-tolyl-propionylamino]-ethoxymethyl}-benzoic acid
CID 10436731
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-2,4-difluoro-benzamide
CID 10874453
3-[2-Cyano-2-(2-pentanoylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 11145060
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-4-chloro-2-fluoro-benzamide
CID 11730723
2-Chloro-5-[(R)-2-cyano-2-((S)-2-phenylamino-3-m-tolyl-propionylamino)-ethoxymethyl]-benzoic acid
CID 44353978
4-chlorobenzyl N-benzoylglycylglycinate
CID 1615888
4-chlorobenzyl N-(4-methylbenzoyl)glycylglycinate
CID 5010398
3-[[(2R)-2-[[(2S)-2-[(4-iodobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]but-3-ynoxy]methyl]benzoic acid
CID 172439392

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid (CID 11145939) is 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid is Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid?
The InChIKey is LBPPQMINXRJBEJ-RDGATRHJSA-N. The full InChI is InChI=1S/C28H25ClFN3O5/c1-17-4-2-5-18(10-17)12-25(33-26(34)23-9-8-21(29)13-24(23)30)27(35)32-22(14-31)16-38-15-19-6-3-7-20(11-19)28(36)37/h2-11,13,22,25H,12,15-16H2,1H3,(H,32,35)(H,33,34)(H,36,37)/t22-,25+/m1/s1.
What are the key properties of 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid?
3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid has a molecular weight of 537.98 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[[(2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-3-(3-methylphenyl)propanoyl]amino]-2-cyanoethoxy]methyl]benzoic acid is sourced from PubChem (CID 11145939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).