1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid

C13H24N2O3S — CID 104908015

IUPAC1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19-9-6-10(14)11(16)15-13(12(17)18)7-4-2-3-5-8-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyMHVXCVCGPYINQR-SNVBAGLBSA-N
MW288.41 g/mol
LogP1.36
Rot. Bonds6

About 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid

1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 104908015) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID104908015
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid
SMILESCSCC[C@@H](N)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19-9-6-10(14)11(16)15-13(12(17)18)7-4-2-3-5-8-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyMHVXCVCGPYINQR-SNVBAGLBSA-N
XLogP1.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

1-[(2-amino-4-carboxybutanoyl)amino]cycloheptane-1-carboxylic acid
CID 64890106
1-(2-aminobutanoylamino)cyclohexane-1-carboxylic acid
CID 61158693
2-[1-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]cyclopentyl]acetic acid
CID 64702104
1-[(2-amino-5-methoxypentanoyl)amino]cycloheptane-1-carboxylic acid
CID 81089146
(2S)-2-amino-N-(1-methylcyclopropyl)-4-methylsulfanylbutanamide
CID 103833144
1-[[(2R)-2-aminopropanoyl]amino]cyclohexane-1-carboxylic acid
CID 10632420
1-[(2-amino-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 76894061
1-[(2-amino-4-phenylbutanoyl)amino]cyclobutane-1-carboxylic acid
CID 114929079
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
1-(2-propylpentanoylamino)cyclopentane-1-carboxylic acid
CID 82984418
(2S)-2-amino-N-[[1-(2-methylpropyl)cyclobutyl]methyl]-4-methylsulfanylbutanamide
CID 119326675
1-[(3-methyl-2-propan-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 114282150

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid (CID 104908015) is 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid is CSCC[C@@H](N)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is MHVXCVCGPYINQR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19-9-6-10(14)11(16)15-13(12(17)18)7-4-2-3-5-8-13/h10H,2-9,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid?
1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 104908015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).