(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid

C17H24N2O4 — CID 119194079

IUPAC(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-3-10(2)14(17(22)23)19-16(21)12-9-11-7-5-4-6-8-13(11)18-15(12)20/h9-10,14H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,14-/m0/s1
InChIKeyOVAAUTNSOPNTGM-HZMBPMFUSA-N
MW320.39 g/mol
LogP1.87
Rot. Bonds5

About (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid

(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 119194079) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
PubChem CID119194079
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-3-10(2)14(17(22)23)19-16(21)12-9-11-7-5-4-6-8-13(11)18-15(12)20/h9-10,14H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,14-/m0/s1
InChIKeyOVAAUTNSOPNTGM-HZMBPMFUSA-N
XLogP1.87
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]butanoic acid
CID 119169921
(2S,3S)-2-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-methylpentanoic acid
CID 119193879
(E)-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]hex-4-enoic acid
CID 120692535
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylpentanoic acid
CID 61174306
(2R)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]-2-phenylacetic acid
CID 119368016
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51497914
N-(2-hydroxy-2,3-dimethylpentyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 111477834
N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51498116
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 95232496
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
N-(2-amino-1-cyclohexylethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119591704
N-[2-(ethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 119508881

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid (CID 119194079) is (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid?
The InChIKey is OVAAUTNSOPNTGM-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-10(2)14(17(22)23)19-16(21)12-9-11-7-5-4-6-8-13(11)18-15(12)20/h9-10,14H,3-8H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid?
(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).