2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid

C14H19ClN2O4 — CID 62480772

IUPAC2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-17(9-10-3-5-11(15)6-4-10)14(20)16-12(13(18)19)7-8-21-2/h3-6,12H,7-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVZAFJCDQOCVYGH-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.97
Rot. Bonds7

About 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid

2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid (PubChem CID 62480772) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
PubChem CID62480772
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-17(9-10-3-5-11(15)6-4-10)14(20)16-12(13(18)19)7-8-21-2/h3-6,12H,7-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVZAFJCDQOCVYGH-UHFFFAOYSA-N
XLogP1.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 62480404
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
(2R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010517
(2R)-2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 107566389
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
2-[[(2-fluorophenyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 62474880
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084763

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid (CID 62480772) is 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)N(C)Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid?
The InChIKey is VZAFJCDQOCVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-17(9-10-3-5-11(15)6-4-10)14(20)16-12(13(18)19)7-8-21-2/h3-6,12H,7-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid?
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).