(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid

C13H24N2O3 — CID 942048

IUPAC(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
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)/t9-,10-,11+/m1/s1
InChIKeyPSTAOBPFYCVCGO-MXWKQRLJSA-N
MW256.35 g/mol
LogP1.97
Rot. Bonds4

About (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid

(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid (PubChem CID 942048) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
PubChem CID942048
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
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)/t9-,10-,11+/m1/s1
InChIKeyPSTAOBPFYCVCGO-MXWKQRLJSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid (CID 942048) is (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid 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-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid?
The InChIKey is PSTAOBPFYCVCGO-MXWKQRLJSA-N. 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)/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 942048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).