(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid

C13H24N2O4 — CID 114101260

IUPAC(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
SMILESCC1CCCC(NC(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9-3-2-4-10(6-5-9)15-13(19)14-8-7-11(16)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyUNZNZPSWLLJGGC-ILDUYXDCSA-N
MW272.34 g/mol
LogP1.09
Rot. Bonds5

About (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid (PubChem CID 114101260) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
PubChem CID114101260
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
SMILESCC1CCCC(NC(=O)NCC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-9-3-2-4-10(6-5-9)15-13(19)14-8-7-11(16)12(17)18/h9-11,16H,2-8H2,1H3,(H,17,18)(H2,14,15,19)/t9?,10?,11-/m0/s1
InChIKeyUNZNZPSWLLJGGC-ILDUYXDCSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
CID 107838097
(2S)-2-hydroxy-4-[(3-methylcyclobutyl)carbamoylamino]butanoic acid
CID 107841041
1-(4-methylcycloheptyl)-3-propylurea
CID 102795126
(2S)-2-hydroxy-4-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 107838707
(2S)-4-(1-cyclobutylethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841213
(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 114007496
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
4-[(1-ethylpiperidin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838981
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
(2S)-4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107838516
1-cyclobutyl-3-(4-methylcyclohexyl)urea
CID 103653458
1-cyclopentyl-3-(3-hydroxybutyl)urea
CID 78964917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid (CID 114101260) is (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid is CC1CCCC(NC(=O)NCC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid?
The InChIKey is UNZNZPSWLLJGGC-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9-3-2-4-10(6-5-9)15-13(19)14-8-7-11(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-methylcycloheptyl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.09, 5 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-methylcycloheptyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).