(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid

C25H21Cl2N3O6 — CID 68823407

IUPAC(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccc(Cl)c2)C(=O)O)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O6/c26-17-5-2-4-15(10-17)22(32)29-13-21(25(35)36)30-24(34)19-8-7-16(11-20(19)27)23(33)28-12-14-3-1-6-18(31)9-14/h1-11,21,31H,12-13H2,(H,28,33)(H,29,32)(H,30,34)(H,35,36)/t21-/m0/s1
InChIKeyGHITVEMWVWTAQU-NRFANRHFSA-N
MW530.36 g/mol
LogP3.24
Rot. Bonds9

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

(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (PubChem CID 68823407) has the molecular formula C25H21Cl2N3O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
PubChem CID68823407
Molecular FormulaC25H21Cl2N3O6
Molecular Weight530.36 g/mol
Exact Mass529.08
IUPAC Name(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccc(Cl)c2)C(=O)O)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O6/c26-17-5-2-4-15(10-17)22(32)29-13-21(25(35)36)30-24(34)19-8-7-16(11-20(19)27)23(33)28-12-14-3-1-6-18(31)9-14/h1-11,21,31H,12-13H2,(H,28,33)(H,29,32)(H,30,34)(H,35,36)/t21-/m0/s1
InChIKeyGHITVEMWVWTAQU-NRFANRHFSA-N
XLogP3.24
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(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)-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-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
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
(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
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-4-(cyclohexanecarbonylamino)butanoic acid
CID 143139798
3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane
CID 161373571

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (CID 68823407) is (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2cccc(Cl)c2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
The InChIKey is GHITVEMWVWTAQU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6/c26-17-5-2-4-15(10-17)22(32)29-13-21(25(35)36)30-24(34)19-8-7-16(11-20(19)27)23(33)28-12-14-3-1-6-18(31)9-14/h1-11,21,31H,12-13H2,(H,28,33)(H,29,32)(H,30,34)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 530.36 g/mol, XLogP of 3.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68823407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).