(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid

C13H24N2O4 — CID 114007496

IUPAC(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
SMILESCC1CCC(CNC(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9-2-4-10(5-3-9)8-15-13(19)14-7-6-11(16)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyHPUUGPNZBVCOCX-ILDUYXDCSA-N
MW272.34 g/mol
LogP0.95
Rot. Bonds6

About (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid (PubChem CID 114007496) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
PubChem CID114007496
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
SMILESCC1CCC(CNC(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9-2-4-10(5-3-9)8-15-13(19)14-7-6-11(16)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyHPUUGPNZBVCOCX-ILDUYXDCSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
CID 107838097
(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
CID 114101260
(2S)-2-hydroxy-4-[(3-methylcyclobutyl)carbamoylamino]butanoic acid
CID 107841041
4-hydroxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244717
(2S)-2-hydroxy-4-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107835108
(2S)-4-(2-cyclopropylpropylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841065
(2S)-2-hydroxy-4-[(4-methylmorpholin-2-yl)methylcarbamoylamino]butanoic acid
CID 114007613
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007519
4-methoxy-2-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244716
(2S)-2-hydroxy-4-(octylcarbamoylamino)butanoic acid
CID 107840685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid (CID 114007496) is (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid is CC1CCC(CNC(=O)NCC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
The InChIKey is HPUUGPNZBVCOCX-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-2-4-10(5-3-9)8-15-13(19)14-7-6-11(16)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114007496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).