(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

C14H19ClN2O4 — CID 107827647

IUPAC(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(10-3-5-11(15)6-4-10)17(2)14(21)16-12(7-8-18)13(19)20/h3-6,9,12,18H,7-8H2,1-2H3,(H,16,21)(H,19,20)/t9?,12-/m0/s1
InChIKeyMENKEFWBDYVIEL-ACGXKRRESA-N
MW314.77 g/mol
LogP1.88
Rot. Bonds6

About (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (PubChem CID 107827647) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
PubChem CID107827647
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-9(10-3-5-11(15)6-4-10)17(2)14(21)16-12(7-8-18)13(19)20/h3-6,9,12,18H,7-8H2,1-2H3,(H,16,21)(H,19,20)/t9?,12-/m0/s1
InChIKeyMENKEFWBDYVIEL-ACGXKRRESA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
(2S)-4-hydroxy-2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005529
(2S)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828909
(2R)-4-hydroxy-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 107828905
3-amino-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 62979253
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
1-[1-(4-chlorophenyl)ethyl]-3-[1-(3-fluorophenyl)ethyl]-1-methylurea
CID 42951448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid (CID 107827647) is (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is CC(c1ccc(Cl)cc1)N(C)C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
The InChIKey is MENKEFWBDYVIEL-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-9(10-3-5-11(15)6-4-10)17(2)14(21)16-12(7-8-18)13(19)20/h3-6,9,12,18H,7-8H2,1-2H3,(H,16,21)(H,19,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).