1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid

C12H20N2O3S — CID 114237959

IUPAC1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
SMILESCSC1CCCN(C(=O)NC2(C(=O)O)CC2)CC1
InChIInChI=1S/C12H20N2O3S/c1-18-9-3-2-7-14(8-4-9)11(17)13-12(5-6-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGJPFDTCBZJJBSP-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.53
Rot. Bonds3

About 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid

1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 114237959) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
PubChem CID114237959
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
SMILESCSC1CCCN(C(=O)NC2(C(=O)O)CC2)CC1
InChIInChI=1S/C12H20N2O3S/c1-18-9-3-2-7-14(8-4-9)11(17)13-12(5-6-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyGJPFDTCBZJJBSP-UHFFFAOYSA-N
XLogP1.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methylazepane-1-carbonyl)amino]oxane-4-carboxylic acid
CID 115293181
1-[(4-aminopiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 61403018
2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
CID 114237984
1-[(4-methoxypiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 11608918
1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 106588000
1-[(3-methylpyrrolidine-1-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 61225245
1-[(4-aminopiperidine-1-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 61403065
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097
3-[(4-ethylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64892475
1-[(4-cyclopentylpiperazine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81155811
1-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81162733

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid (CID 114237959) is 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid is CSC1CCCN(C(=O)NC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is GJPFDTCBZJJBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-18-9-3-2-7-14(8-4-9)11(17)13-12(5-6-12)10(15)16/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid?
1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).