2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid

C13H18N2O4 — CID 66167363

IUPAC2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
SMILESCc1ccccc1C(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8-5-3-4-6-10(8)9(2)15-13(19)14-7-11(16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyJCVJFNHBGXTLSC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.80
Rot. Bonds5

About 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid

2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 66167363) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
PubChem CID66167363
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
SMILESCc1ccccc1C(C)NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8-5-3-4-6-10(8)9(2)15-13(19)14-7-11(16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyJCVJFNHBGXTLSC-UHFFFAOYSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 107839041
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-phenylethyl)urea
CID 111119523
(2S)-3-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839410
(2S)-2-hydroxy-3-(1-pyridin-2-ylethylcarbamoylamino)propanoic acid
CID 107838423
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
1-[(2-fluorophenyl)methyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 51274243
2-ethyl-2-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815013
1-[(2-methoxyphenyl)methyl]-3-[(1S)-1-(2-methylphenyl)ethyl]urea
CID 38152013
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 64702247

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid (CID 66167363) is 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid is Cc1ccccc1C(C)NC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is JCVJFNHBGXTLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8-5-3-4-6-10(8)9(2)15-13(19)14-7-11(16)12(17)18/h3-6,9,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid?
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 66167363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).