(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid

C13H17ClN2O4 — CID 107839811

IUPAC(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16(2)13(20)15-7-11(17)12(18)19/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8?,11-/m0/s1
InChIKeyMKZDIMFRQWHWDE-LYNSQETBSA-N
MW300.74 g/mol
LogP1.49
Rot. Bonds5

About (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107839811) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107839811
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
SMILESCC(c1ccccc1Cl)N(C)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16(2)13(20)15-7-11(17)12(18)19/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8?,11-/m0/s1
InChIKeyMKZDIMFRQWHWDE-LYNSQETBSA-N
XLogP1.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]methyl]butanoic acid
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2-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
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N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
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2-hydroxy-3-[[methyl(2-phenylethyl)carbamoyl]amino]propanoic acid
CID 66166586
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
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CID 60948899
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
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3-chloro-N-[1-(2-chlorophenyl)ethyl]-N,2,2-trimethylpropanamide
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1-[1-(2-chlorophenyl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856226
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CID 62978074

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid (CID 107839811) is (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid is CC(c1ccccc1Cl)N(C)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is MKZDIMFRQWHWDE-LYNSQETBSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(9-5-3-4-6-10(9)14)16(2)13(20)15-7-11(17)12(18)19/h3-6,8,11,17H,7H2,1-2H3,(H,15,20)(H,18,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(2-chlorophenyl)ethyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107839811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).