(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid

C12H24N2O3S — CID 107146570

IUPAC(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC(C)SC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-5-6-10(11(15)16)14-12(17)13-8-7-9(2)18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyHMNDVQABXXPCHX-AXDSSHIGSA-N
MW276.40 g/mol
LogP2.07
Rot. Bonds9

About (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid

(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid (PubChem CID 107146570) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
PubChem CID107146570
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC(C)SC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-4-5-6-10(11(15)16)14-12(17)13-8-7-9(2)18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1
InChIKeyHMNDVQABXXPCHX-AXDSSHIGSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic 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

(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123
2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]hexanoic acid
CID 113363340
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
2-[2-(methanesulfonamido)ethylcarbamoylamino]hexanoic acid
CID 61200748
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid (CID 107146570) is (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)NCCC(C)SC)C(=O)O.
What is the InChIKey of (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid?
The InChIKey is HMNDVQABXXPCHX-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-5-6-10(11(15)16)14-12(17)13-8-7-9(2)18-3/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid?
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107146570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).