(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate

C13H23N2O3- — CID 6956411

IUPAC(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)15-13(18)14-10-7-5-4-6-9(10)3/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t9-,10-,11-/m0/s1
InChIKeyPSTAOBPFYCVCGO-DCAQKATOSA-M
MW255.34 g/mol
LogP0.64
Rot. Bonds4

About (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate

(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate (PubChem CID 6956411) has the molecular formula C13H23N2O3- and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate
PubChem CID6956411
Molecular FormulaC13H23N2O3-
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)[O-]
InChIInChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)15-13(18)14-10-7-5-4-6-9(10)3/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t9-,10-,11-/m0/s1
InChIKeyPSTAOBPFYCVCGO-DCAQKATOSA-M
XLogP0.64
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
CID 942050
1-(2-methylcycloheptyl)-3-propan-2-ylurea
CID 115660988
1-[(2S)-butan-2-yl]-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 124715194
1-benzhydryl-3-(2-methylcyclohexyl)urea
CID 108867484
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020
methyl (2S)-4-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]pentanoate
CID 939585
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
4-methyl-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 55172631
1-ethyl-3-(2-methylcyclohexyl)urea
CID 112682943
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
CID 107031478
(2-methylcyclohexyl)urea
CID 3345444
(2R)-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 107566972

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate (CID 6956411) is (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate is CC(C)[C@H](NC(=O)N[C@H]1CCCC[C@@H]1C)C(=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate?
The InChIKey is PSTAOBPFYCVCGO-DCAQKATOSA-M. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)11(12(16)17)15-13(18)14-10-7-5-4-6-9(10)3/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/p-1/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate?
(2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate has a molecular weight of 255.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]butanoate is sourced from PubChem (CID 6956411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).