(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 104909206

IUPAC(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCCC1N)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-19-8-7-11(13(17)18)15-12(16)9-5-3-2-4-6-10(9)14/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-/m1/s1
InChIKeyAABZIHYSBHZWDI-VQXHTEKXSA-N
MW288.41 g/mol
LogP1.22
Rot. Bonds6

About (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909206) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104909206
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCCCCC1N)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-19-8-7-11(13(17)18)15-12(16)9-5-3-2-4-6-10(9)14/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-/m1/s1
InChIKeyAABZIHYSBHZWDI-VQXHTEKXSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic 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

N-[(4-methylcyclohexyl)carbonyl]methionine
CID 3240084
6-Mercaptomethyl-5-oxo-1-thia-4-aza-cyclotetradecane-3-carboxylic acid
CID 44349654
6-Mercaptomethyl-5-oxo-1-thia-4-aza-cyclotridecane-3-carboxylic acid
CID 44350054
N-(1-oxooctyl)-DL-methionine
CID 89492
(2R)-2-(cyclohexanecarbonylamino)-3-methylsulfanylpropanoic acid
CID 145993900
(2S)-2-(decanoylamino)-4-methylsulfanyl-butanoic acid
CID 486205
Vestaine B1
CID 132543894
6-Smotatca
CID 3081319
Octanoyl-methionine
CID 21116504
(S)-2-((R)-2-Cyclohexylmethyl-4-mercapto-butyrylamino)-propionic acid
CID 44318793
N-(1-Oxodecyl)-DL-methionine
CID 89491
(2S)-2-(8-aminooctanoylamino)-4-methylsulfanyl-butanoic acid
CID 486208

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104909206) is (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C1CCCCCC1N)C(=O)O.
What is the InChIKey of (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AABZIHYSBHZWDI-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19-8-7-11(13(17)18)15-12(16)9-5-3-2-4-6-10(9)14/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)/t9?,10?,11-/m1/s1.
What are the key properties of (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).