2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid

C13H22N2O3S — CID 114237984

IUPAC2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
SMILESCSC1CCCN(C(=O)NC(C(=O)O)C2CC2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-10-3-2-7-15(8-6-10)13(18)14-11(12(16)17)9-4-5-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyIMMGQINDNQSKOM-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.78
Rot. Bonds4

About 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid

2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid (PubChem CID 114237984) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
PubChem CID114237984
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
SMILESCSC1CCCN(C(=O)NC(C(=O)O)C2CC2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-10-3-2-7-15(8-6-10)13(18)14-11(12(16)17)9-4-5-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyIMMGQINDNQSKOM-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-2-[(4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 62697752
2-cyclopropyl-2-[[4-(dimethylamino)piperidine-1-carbonyl]amino]acetic acid
CID 55107629
2-cyclopropyl-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetic acid
CID 107405749
2-cyclohexyl-2-[(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61190973
2-cyclopropyl-2-(thiomorpholine-4-carbonylamino)acetic acid
CID 62710695
1-[(4-methylsulfanylazepane-1-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 114237959
2-cyclopropyl-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]acetic acid
CID 63980178
2-[[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]amino]-2-cyclopropylacetic acid
CID 62710378
3-[(4-methylsulfanylpiperidine-1-carbonyl)amino]pentanoic acid
CID 114237897
2-cyclohexyl-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 81108488
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
2-cyclopropyl-2-[(2-methylmorpholine-4-carbonyl)amino]acetic acid
CID 62695647

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid (CID 114237984) is 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid is CSC1CCCN(C(=O)NC(C(=O)O)C2CC2)CC1.
What is the InChIKey of 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid?
The InChIKey is IMMGQINDNQSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-19-10-3-2-7-15(8-6-10)13(18)14-11(12(16)17)9-4-5-9/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid?
2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 114237984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).