3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid

C25H22ClN3O7 — CID 22661316

IUPAC3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(NCc1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C25H22ClN3O7/c26-20-8-14(12-27-23(33)16-9-17(30)11-18(31)10-16)6-7-19(20)24(34)29-21(25(35)36)13-28-22(32)15-4-2-1-3-5-15/h1-11,21,30-31H,12-13H2,(H,27,33)(H,28,32)(H,29,34)(H,35,36)
InChIKeyXRBJIVPSVMNPHE-UHFFFAOYSA-N
MW511.92 g/mol
LogP2.29
Rot. Bonds9

About 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid

3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22661316) has the molecular formula C25H22ClN3O7 and a molecular weight of 511.92 g/mol. Its IUPAC name is 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID22661316
Molecular FormulaC25H22ClN3O7
Molecular Weight511.92 g/mol
Exact Mass511.11
IUPAC Name3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(NCc1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C25H22ClN3O7/c26-20-8-14(12-27-23(33)16-9-17(30)11-18(31)10-16)6-7-19(20)24(34)29-21(25(35)36)13-28-22(32)15-4-2-1-3-5-15/h1-11,21,30-31H,12-13H2,(H,27,33)(H,28,32)(H,29,34)(H,35,36)
InChIKeyXRBJIVPSVMNPHE-UHFFFAOYSA-N
XLogP2.29
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]-3-[[hydroxy(phenyl)methyl]amino]propanoic acid
CID 163665891
(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-[(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-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
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid (CID 22661316) is 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid is O=C(NCc1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1)c1cc(O)cc(O)c1.
What is the InChIKey of 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XRBJIVPSVMNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O7/c26-20-8-14(12-27-23(33)16-9-17(30)11-18(31)10-16)6-7-19(20)24(34)29-21(25(35)36)13-28-22(32)15-4-2-1-3-5-15/h1-11,21,30-31H,12-13H2,(H,27,33)(H,28,32)(H,29,34)(H,35,36).
What are the key properties of 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid?
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 511.92 g/mol, XLogP of 2.29, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22661316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).