2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid

C13H20N2O4 — CID 149368310

IUPAC2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
SMILESC=CCCC(=O)N[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C13H20N2O4/c1-2-3-7-11(16)14-10-6-4-5-8-15(13(10)19)9-12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYJHMTWZZSOECRU-JTQLQIEISA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds6

About 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid

2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid (PubChem CID 149368310) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
PubChem CID149368310
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
SMILESC=CCCC(=O)N[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C13H20N2O4/c1-2-3-7-11(16)14-10-6-4-5-8-15(13(10)19)9-12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyYJHMTWZZSOECRU-JTQLQIEISA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 138028605
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
CID 154867067
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 154867068
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 154843947
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid (CID 149368310) is 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid is C=CCCC(=O)N[C@H]1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid?
The InChIKey is YJHMTWZZSOECRU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-7-11(16)14-10-6-4-5-8-15(13(10)19)9-12(17)18/h2,10H,1,3-9H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid?
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid is sourced from PubChem (CID 149368310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).