methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate

C27H26ClN3O8 — CID 131723041

IUPACmethyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C27H26ClN3O8/c1-14-6-16(24(35)29-12-15-4-3-5-18(32)7-15)10-21(28)23(14)26(37)31-22(27(38)39-2)13-30-25(36)17-8-19(33)11-20(34)9-17/h3-11,22,32-34H,12-13H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)/t22-/m0/s1
InChIKeyZFYWKMXUURBZOJ-QFIPXVFZSA-N
MW555.97 g/mol
LogP2.40
Rot. Bonds9

About methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate

methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate (PubChem CID 131723041) has the molecular formula C27H26ClN3O8 and a molecular weight of 555.97 g/mol. Its IUPAC name is methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
PubChem CID131723041
Molecular FormulaC27H26ClN3O8
Molecular Weight555.97 g/mol
Exact Mass555.14
IUPAC Namemethyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O)c2)cc1Cl
InChIInChI=1S/C27H26ClN3O8/c1-14-6-16(24(35)29-12-15-4-3-5-18(32)7-15)10-21(28)23(14)26(37)31-22(27(38)39-2)13-30-25(36)17-8-19(33)11-20(34)9-17/h3-11,22,32-34H,12-13H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)/t22-/m0/s1
InChIKeyZFYWKMXUURBZOJ-QFIPXVFZSA-N
XLogP2.40
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 68819430
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897882
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-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate (CID 131723041) is methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(O)c1)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O)c2)cc1Cl.
What is the InChIKey of methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
The InChIKey is ZFYWKMXUURBZOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClN3O8/c1-14-6-16(24(35)29-12-15-4-3-5-18(32)7-15)10-21(28)23(14)26(37)31-22(27(38)39-2)13-30-25(36)17-8-19(33)11-20(34)9-17/h3-11,22,32-34H,12-13H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate?
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate has a molecular weight of 555.97 g/mol, XLogP of 2.40, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 131723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).