(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C14H26N2O3S — CID 104910301

IUPAC(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-10-3-5-11(6-4-10)9-15-14(19)16-12(13(17)18)7-8-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,11?,12-/m1/s1
InChIKeyXHHRXGMANMRKFF-HTAVTVPLSA-N
MW302.44 g/mol
LogP2.32
Rot. Bonds7

About (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910301) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910301
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-10-3-5-11(6-4-10)9-15-14(19)16-12(13(17)18)7-8-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,11?,12-/m1/s1
InChIKeyXHHRXGMANMRKFF-HTAVTVPLSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-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

4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647
2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
2-(cyclopropylmethylcarbamoylamino)-3-hydroxypropanoic acid
CID 61181267
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910301) is (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCC1CCC(C)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XHHRXGMANMRKFF-HTAVTVPLSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10-3-5-11(6-4-10)9-15-14(19)16-12(13(17)18)7-8-20-2/h10-12H,3-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10?,11?,12-/m1/s1.
What are the key properties of (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).