3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid

C15H28N2O4 — CID 103968063

IUPAC3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NC1CC(C)(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-9(18)11(12(19)20)17-13(21)16-10-6-14(2,3)8-15(4,5)7-10/h9-11,18H,6-8H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyKPIDVFOXWBHPLS-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.72
Rot. Bonds4

About 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid

3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 103968063) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID103968063
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NC1CC(C)(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-9(18)11(12(19)20)17-13(21)16-10-6-14(2,3)8-15(4,5)7-10/h9-11,18H,6-8H2,1-5H3,(H,19,20)(H2,16,17,21)
InChIKeyKPIDVFOXWBHPLS-UHFFFAOYSA-N
XLogP1.72
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]propanoic acid
CID 103968112
2-methyl-3-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]propanoic acid
CID 103968092
2,3-dimethyl-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103499115
2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61468066
(2S,3R)-3-hydroxy-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 104966339
(2R)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)propanamide;hydrochloride
CID 120874151
(2S,3R)-3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 104964524
(2S,3R)-2-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104965896
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
(2S,3R)-2-[(2,6-dioxopiperidin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966371
3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 103968332
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid (CID 103968063) is 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid is CC(O)C(NC(=O)NC1CC(C)(C)CC(C)(C)C1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is KPIDVFOXWBHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-9(18)11(12(19)20)17-13(21)16-10-6-14(2,3)8-15(4,5)7-10/h9-11,18H,6-8H2,1-5H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid?
3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3,3,5,5-tetramethylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103968063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).