(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid

C26H30ClN3O6 — CID 143139798

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CCNC(=O)C2CCCCC2)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H30ClN3O6/c27-21-14-18(24(33)29-15-16-5-4-8-19(31)13-16)9-10-20(21)25(34)30-22(26(35)36)11-12-28-23(32)17-6-2-1-3-7-17/h4-5,8-10,13-14,17,22,31H,1-3,6-7,11-12,15H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1
InChIKeyDYKNCXBLYMRELH-QFIPXVFZSA-N
MW515.99 g/mol
LogP3.25
Rot. Bonds10

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid (PubChem CID 143139798) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
PubChem CID143139798
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CCNC(=O)C2CCCCC2)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H30ClN3O6/c27-21-14-18(24(33)29-15-16-5-4-8-19(31)13-16)9-10-20(21)25(34)30-22(26(35)36)11-12-28-23(32)17-6-2-1-3-7-17/h4-5,8-10,13-14,17,22,31H,1-3,6-7,11-12,15H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1
InChIKeyDYKNCXBLYMRELH-QFIPXVFZSA-N
XLogP3.25
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
CID 68819876
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-2-[2-(piperidine-2-carbonylamino)ethoxy]acetic acid
CID 147299118
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68820916
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823763
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
CID 20714652
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 68820867
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid
CID 68859987
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid
CID 68821250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid (CID 143139798) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CCNC(=O)C2CCCCC2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid?
The InChIKey is DYKNCXBLYMRELH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c27-21-14-18(24(33)29-15-16-5-4-8-19(31)13-16)9-10-20(21)25(34)30-22(26(35)36)11-12-28-23(32)17-6-2-1-3-7-17/h4-5,8-10,13-14,17,22,31H,1-3,6-7,11-12,15H2,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid has a molecular weight of 515.99 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid is sourced from PubChem (CID 143139798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).