2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid

C12H16N2O4 — CID 61183896

IUPAC2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-14(7-9-5-3-2-4-6-9)12(18)13-10(8-15)11(16)17/h2-6,10,15H,7-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyNVPJNQGQBUGESZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds5

About 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid

2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61183896) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID61183896
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-14(7-9-5-3-2-4-6-9)12(18)13-10(8-15)11(16)17/h2-6,10,15H,7-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyNVPJNQGQBUGESZ-UHFFFAOYSA-N
XLogP0.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
CID 6956673
2-[[benzyl(methyl)sulfamoyl]amino]-3-hydroxypropanoic acid
CID 43245147
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
3-hydroxy-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 61423971
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid (CID 61183896) is 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid is CN(Cc1ccccc1)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NVPJNQGQBUGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(7-9-5-3-2-4-6-9)12(18)13-10(8-15)11(16)17/h2-6,10,15H,7-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid?
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).