2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid

C9H16N2O3 — CID 66806132

IUPAC2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C9H16N2O3/c1-10-7-4-2-3-5-11(9(7)14)6-8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyLEVIVHZJKCSBPB-ZETCQYMHSA-N
MW200.24 g/mol
LogP-0.33
Rot. Bonds3

About 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid

2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid (PubChem CID 66806132) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
PubChem CID66806132
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C9H16N2O3/c1-10-7-4-2-3-5-11(9(7)14)6-8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyLEVIVHZJKCSBPB-ZETCQYMHSA-N
XLogP-0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
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2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
CID 13457782
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid (CID 66806132) is 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid is CN[C@H]1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is LEVIVHZJKCSBPB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-10-7-4-2-3-5-11(9(7)14)6-8(12)13/h7,10H,2-6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid?
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 200.24 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 66806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).