2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid

C12H16N2O4 — CID 66167152

IUPAC2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccccc1CNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-4-2-3-5-9(8)6-13-12(18)14-7-10(15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyVDEGUEBPMXCBFM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.24
Rot. Bonds5

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

2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 66167152) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID66167152
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccccc1CNC(=O)NCC(O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8-4-2-3-5-9(8)6-13-12(18)14-7-10(15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyVDEGUEBPMXCBFM-UHFFFAOYSA-N
XLogP0.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(2-methylphenyl)methyl]urea
CID 111454036
2-hydroxy-3-[1-(2-methylphenyl)ethylcarbamoylamino]propanoic acid
CID 66167363
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
(2S)-2-hydroxy-3-(2-phenylpropylcarbamoylamino)propanoic acid
CID 107840975
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
1-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 111422863
(2S)-2-hydroxy-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 107832779
1-(3,3-dimethylbutyl)-3-[(2-methylphenyl)methyl]urea
CID 55683695
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66166580
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid (CID 66167152) is 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid is Cc1ccccc1CNC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is VDEGUEBPMXCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-4-2-3-5-9(8)6-13-12(18)14-7-10(15)11(16)17/h2-5,10,15H,6-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 66167152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).