4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid

C13H18N2O4 — CID 61244988

IUPAC4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(CCO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(7-8-16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXRXVZTFIVMSYOV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.88
Rot. Bonds6

About 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid

4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid (PubChem CID 61244988) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
PubChem CID61244988
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(CCO)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(7-8-16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXRXVZTFIVMSYOV-UHFFFAOYSA-N
XLogP0.88
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
CID 111453829
1-(4-hydroxy-2-methylbutyl)-3-(1-phenylethyl)urea
CID 111503751
(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
CID 107826832
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
1-(5-methylhexan-2-yl)-3-(1-phenylethyl)urea
CID 78834581
2-(1-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61197706
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
(2R)-2-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 80755966
(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
CID 107145758
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid (CID 61244988) is 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid is CC(NC(=O)NC(CCO)C(=O)O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
The InChIKey is XRXVZTFIVMSYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(10-5-3-2-4-6-10)14-13(19)15-11(7-8-16)12(17)18/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid?
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61244988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).