(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid

C13H24N2O4 — CID 114007677

IUPAC(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC(C)C1CCCCC1NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)9-5-3-4-6-10(9)15-13(19)14-7-11(16)12(17)18/h8-11,16H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyFLZUOTIIFHTQEY-ILDUYXDCSA-N
MW272.34 g/mol
LogP0.95
Rot. Bonds5

About (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid (PubChem CID 114007677) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
PubChem CID114007677
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC(C)C1CCCCC1NC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)9-5-3-4-6-10(9)15-13(19)14-7-11(16)12(17)18/h8-11,16H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyFLZUOTIIFHTQEY-ILDUYXDCSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
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-3-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 107839920
1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
3-(cycloheptylcarbamoylamino)-2-hydroxypropanoic acid
CID 66167145
(2S)-2-[(2-propan-2-ylcyclohexyl)carbamoylamino]pentanoic acid
CID 107567415
3-(1-cyclopentylethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166167
1-(4-hydroxy-3-methylbutan-2-yl)-3-(2-propan-2-ylcyclohexyl)urea
CID 111455212
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 107841042
1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 86888627
(2S)-2-hydroxy-3-[(1-methylpiperidin-4-yl)carbamoylamino]propanoic acid
CID 107838389
(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
CID 114136387
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-3-[(1S,2S)-2-propan-2-ylcyclohexyl]urea
CID 97334233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid (CID 114007677) is (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid is CC(C)C1CCCCC1NC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The InChIKey is FLZUOTIIFHTQEY-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)9-5-3-4-6-10(9)15-13(19)14-7-11(16)12(17)18/h8-11,16H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(2-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114007677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).