(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

C13H24N2O4 — CID 114007276

IUPAC(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCC[C@H](O)C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-9-4-3-5-10(8-9)15(2)13(19)14-7-6-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyZUKZILCUBCYVNZ-ILDUYXDCSA-N
MW272.34 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (PubChem CID 114007276) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
PubChem CID114007276
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
SMILESCC1CCCC(N(C)C(=O)NCC[C@H](O)C(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-9-4-3-5-10(8-9)15(2)13(19)14-7-6-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10?,11-/m0/s1
InChIKeyZUKZILCUBCYVNZ-ILDUYXDCSA-N
XLogP1.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Methyl-[(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 43370667
4-[[Methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 54948648
3-[[(2-Hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63042649
3-[(4-Ethylcyclohexyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66164897
2-Hydroxy-3-[(4-methylcyclohexyl)carbamoylamino]propanoic acid
CID 66165083
2-Hydroxy-3-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 66165293
2-Hydroxy-3-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 66165518
2-Hydroxy-3-[[methyl-(4-methylcyclohexyl)carbamoyl]amino]propanoic acid
CID 66165712
2-Hydroxy-3-[(2-methylcyclohexyl)carbamoylamino]propanoic acid
CID 66166323
3-[[Cyclohexylmethyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166339
2-Hydroxy-3-[(4-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 66166357
2-Hydroxy-3-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]propanoic acid
CID 66166540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid (CID 114007276) is (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is CC1CCCC(N(C)C(=O)NCC[C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
The InChIKey is ZUKZILCUBCYVNZ-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-4-3-5-10(8-9)15(2)13(19)14-7-6-11(16)12(17)18/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 114007276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).