(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid

C23H26ClN3O6 — CID 68859987

IUPAC(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H26ClN3O6/c1-13(21(31)32)26-27(22(33)23(2,3)4)20(30)17-9-8-15(11-18(17)24)19(29)25-12-14-6-5-7-16(28)10-14/h5-11,13,26,28H,12H2,1-4H3,(H,25,29)(H,31,32)/t13-/m0/s1
InChIKeyZBCNMWFOPGXPBZ-ZDUSSCGKSA-N
MW475.93 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid (PubChem CID 68859987) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid
PubChem CID68859987
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Name(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H26ClN3O6/c1-13(21(31)32)26-27(22(33)23(2,3)4)20(30)17-9-8-15(11-18(17)24)19(29)25-12-14-6-5-7-16(28)10-14/h5-11,13,26,28H,12H2,1-4H3,(H,25,29)(H,31,32)/t13-/m0/s1
InChIKeyZBCNMWFOPGXPBZ-ZDUSSCGKSA-N
XLogP2.97
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-dimethylbenzoyl)hydrazinyl]propanoic acid
CID 68821609
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(3,5-difluorobenzoyl)hydrazinyl]propanoic acid
CID 68821960
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-ethoxybenzoyl)hydrazinyl]propanoic acid
CID 68821991
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1-methylcyclohexanecarbonyl)hydrazinyl]propanoic acid
CID 68819828
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[2-[3-(trifluoromethyl)phenyl]acetyl]hydrazinyl]propanoic acid
CID 68821371
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2-pyridin-4-ylethanethioyl)hydrazinyl]propanoic acid
CID 87587508
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(5-chloro-4-methoxythiophene-3-carbonyl)hydrazinyl]propanoic acid
CID 68819589
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(4-pentoxybenzoyl)hydrazinyl]propanoic acid
CID 68819857
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid
CID 68821250
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(1,2,3,4-tetrahydroacridine-9-carbonyl)hydrazinyl]propanoic acid
CID 68819405
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[5-(3,4-dibromobutyl)pyridine-2-carbonyl]hydrazinyl]propanoic acid
CID 68819463
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid?
The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid (CID 68859987) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid?
The InChIKey is ZBCNMWFOPGXPBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26ClN3O6/c1-13(21(31)32)26-27(22(33)23(2,3)4)20(30)17-9-8-15(11-18(17)24)19(29)25-12-14-6-5-7-16(28)10-14/h5-11,13,26,28H,12H2,1-4H3,(H,25,29)(H,31,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid?
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid has a molecular weight of 475.93 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68859987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).