methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate

C23H21ClN2O4 — CID 68866789

IUPACmethyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc(O)c2)cc1)NC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C23H21ClN2O4/c1-30-23(29)21(26-22(28)19-13-17(24)9-10-20(19)25)11-14-5-7-15(8-6-14)16-3-2-4-18(27)12-16/h2-10,12-13,21,27H,11,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyRPCMTCSZSXVLPY-NRFANRHFSA-N
MW424.88 g/mol
LogP3.81
Rot. Bonds6

About methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate

methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate (PubChem CID 68866789) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
PubChem CID68866789
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Namemethyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cccc(O)c2)cc1)NC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C23H21ClN2O4/c1-30-23(29)21(26-22(28)19-13-17(24)9-10-20(19)25)11-14-5-7-15(8-6-14)16-3-2-4-18(27)12-16/h2-10,12-13,21,27H,11,25H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyRPCMTCSZSXVLPY-NRFANRHFSA-N
XLogP3.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl (2S)-3-(4-chlorophenyl)-2-[(2,3,4-trioxothiochromene-8-carbonyl)amino]propanoate
CID 70278658
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
2-[(2-amino-5-chlorobenzoyl)amino]butanoic acid
CID 174472101
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate (CID 68866789) is methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cccc(O)c2)cc1)NC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate?
The InChIKey is RPCMTCSZSXVLPY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-30-23(29)21(26-22(28)19-13-17(24)9-10-20(19)25)11-14-5-7-15(8-6-14)16-3-2-4-18(27)12-16/h2-10,12-13,21,27H,11,25H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate?
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate has a molecular weight of 424.88 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate is sourced from PubChem (CID 68866789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).