(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid

C20H28N2O4 — CID 69474063

IUPAC(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
SMILESC=CCn1c2c(cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O)CCCCCC2
InChIInChI=1S/C20H28N2O4/c1-4-11-22-16-10-8-6-5-7-9-14(16)12-15(19(22)24)18(23)21-17(13(2)3)20(25)26/h4,12-13,17H,1,5-11H2,2-3H3,(H,21,23)(H,25,26)/t17-/m0/s1
InChIKeyILNDGISVHTZPMX-KRWDZBQOSA-N
MW360.45 g/mol
LogP2.53
Rot. Bonds6

About (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid (PubChem CID 69474063) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
PubChem CID69474063
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
SMILESC=CCn1c2c(cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O)CCCCCC2
InChIInChI=1S/C20H28N2O4/c1-4-11-22-16-10-8-6-5-7-9-14(16)12-15(19(22)24)18(23)21-17(13(2)3)20(25)26/h4,12-13,17H,1,5-11H2,2-3H3,(H,21,23)(H,25,26)/t17-/m0/s1
InChIKeyILNDGISVHTZPMX-KRWDZBQOSA-N
XLogP2.53
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520080
methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 67520068
3-methyl-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]butanoic acid
CID 119169921
3-acetyl-1-propyl-5,6,7,8-tetrahydroquinolin-2-one
CID 82522519
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520016

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid (CID 69474063) is (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid is C=CCn1c2c(cc(C(=O)N[C@H](C(=O)O)C(C)C)c1=O)CCCCCC2.
What is the InChIKey of (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid?
The InChIKey is ILNDGISVHTZPMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-11-22-16-10-8-6-5-7-9-14(16)12-15(19(22)24)18(23)21-17(13(2)3)20(25)26/h4,12-13,17H,1,5-11H2,2-3H3,(H,21,23)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 69474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).