(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

C26H27ClN4O7 — CID 68819437

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1noc(C)c1C(C)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
InChIInChI=1S/C26H27ClN4O7/c1-13(22-14(2)31-38-15(22)3)23(33)29-12-21(26(36)37)30-25(35)19-8-7-17(10-20(19)27)24(34)28-11-16-5-4-6-18(32)9-16/h4-10,13,21,32H,11-12H2,1-3H3,(H,28,34)(H,29,33)(H,30,35)(H,36,37)/t13?,21-/m0/s1
InChIKeyUPQLYNZIYQOPMY-KCSFHACMSA-N
MW542.98 g/mol
LogP2.68
Rot. Bonds10

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (PubChem CID 68819437) has the molecular formula C26H27ClN4O7 and a molecular weight of 542.98 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
PubChem CID68819437
Molecular FormulaC26H27ClN4O7
Molecular Weight542.98 g/mol
Exact Mass542.16
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
SMILESCc1noc(C)c1C(C)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
InChIInChI=1S/C26H27ClN4O7/c1-13(22-14(2)31-38-15(22)3)23(33)29-12-21(26(36)37)30-25(35)19-8-7-17(10-20(19)27)24(34)28-11-16-5-4-6-18(32)9-16/h4-10,13,21,32H,11-12H2,1-3H3,(H,28,34)(H,29,33)(H,30,35)(H,36,37)/t13?,21-/m0/s1
InChIKeyUPQLYNZIYQOPMY-KCSFHACMSA-N
XLogP2.68
TPSA170.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.98
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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)-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-[(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
(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-(cinnoline-4-carbonylamino)propanoic acid
CID 20714652
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
CID 68819876
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
CID 143139798
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid (CID 68819437) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is Cc1noc(C)c1C(C)C(=O)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is UPQLYNZIYQOPMY-KCSFHACMSA-N. The full InChI is InChI=1S/C26H27ClN4O7/c1-13(22-14(2)31-38-15(22)3)23(33)29-12-21(26(36)37)30-25(35)19-8-7-17(10-20(19)27)24(34)28-11-16-5-4-6-18(32)9-16/h4-10,13,21,32H,11-12H2,1-3H3,(H,28,34)(H,29,33)(H,30,35)(H,36,37)/t13?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 542.98 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 68819437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).