2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid

C12H15ClN2O4 — CID 61414825

IUPAC2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyYIJQKSFHXZDJOH-UHFFFAOYSA-N
MW286.71 g/mol
LogP0.93
Rot. Bonds5

About 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid

2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61414825) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
PubChem CID61414825
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyYIJQKSFHXZDJOH-UHFFFAOYSA-N
XLogP0.93
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-hydroxypropanoic acid
CID 80750195
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2-phenylethyl)urea
CID 27533879
2-[[(2-methoxyphenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 61417871
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
N-[(2-chlorophenyl)methyl]-N,2-dimethylpropanamide;ethane
CID 143072453
2-[[2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]acetyl]amino]acetic acid
CID 61414920

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid (CID 61414825) is 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is CN(Cc1ccccc1Cl)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is YIJQKSFHXZDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-15(6-8-4-2-3-5-9(8)13)12(19)14-10(7-16)11(17)18/h2-5,10,16H,6-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid?
2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61414825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).