(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate

C17H17N2O4- — CID 6999499

IUPAC(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate
SMILESCOc1ncccc1C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-23-17-14(8-5-9-18-17)16(22)19-11-13(10-15(20)21)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,19,22)(H,20,21)/p-1/t13-/m1/s1
InChIKeyNHVPJQAUIKQSOA-CYBMUJFWSA-M
MW313.33 g/mol
LogP0.74
Rot. Bonds7

About (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate

(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate (PubChem CID 6999499) has the molecular formula C17H17N2O4- and a molecular weight of 313.33 g/mol. Its IUPAC name is (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate.

Molecular Properties

Compound Name(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate
PubChem CID6999499
Molecular FormulaC17H17N2O4-
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate
SMILESCOc1ncccc1C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-23-17-14(8-5-9-18-17)16(22)19-11-13(10-15(20)21)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,19,22)(H,20,21)/p-1/t13-/m1/s1
InChIKeyNHVPJQAUIKQSOA-CYBMUJFWSA-M
XLogP0.74
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[(2R)-2-(N-methylanilino)propyl]pyridine-3-carboxamide
CID 51725711
N-(2-amino-3-hydroxybutyl)-2-methoxypyridine-3-carboxamide
CID 64541044
2-methoxy-N-[(2S)-2-sulfamoylpropyl]pyridine-3-carboxamide
CID 97253087
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-methoxypyridine-3-carboxamide
CID 111451178
3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 43360879
N-[(2-hydroxyphenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 115598782
N-(2-hydroxy-2-methylpropyl)-2-methoxypyridine-3-carboxamide
CID 65109453
2-methoxy-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 110850721
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972
methyl (2S)-2-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]-2-phenylacetate
CID 94817951
N-(3-bromo-2,2-dimethylpropyl)-2-methoxypyridine-3-carboxamide
CID 115364804
N-(5-hydroxypentyl)-2-methoxypyridine-3-carboxamide
CID 107318362

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate?
The IUPAC name of (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate (CID 6999499) is (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate.
What is the SMILES notation for (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate?
The canonical SMILES for (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate is COc1ncccc1C(=O)NC[C@@H](CC(=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate?
The InChIKey is NHVPJQAUIKQSOA-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H18N2O4/c1-23-17-14(8-5-9-18-17)16(22)19-11-13(10-15(20)21)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,19,22)(H,20,21)/p-1/t13-/m1/s1.
What are the key properties of (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate?
(3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate has a molecular weight of 313.33 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-methoxypyridine-3-carbonyl)amino]-3-phenylbutanoate is sourced from PubChem (CID 6999499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).