4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid

C12H14Cl2N2O4 — CID 103159557

IUPAC4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1c(Cl)cccc1Cl)CC(=O)O
InChIInChI=1S/C12H14Cl2N2O4/c1-20-7(5-10(17)18)6-15-12(19)16-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYFKDBXRRMMIMMM-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.60
Rot. Bonds6

About 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid

4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid (PubChem CID 103159557) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
PubChem CID103159557
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1c(Cl)cccc1Cl)CC(=O)O
InChIInChI=1S/C12H14Cl2N2O4/c1-20-7(5-10(17)18)6-15-12(19)16-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYFKDBXRRMMIMMM-UHFFFAOYSA-N
XLogP2.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159735
2-[(2,6-dichlorophenyl)carbamoylamino]acetic acid
CID 28508172
4-[2-(2-chlorophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152889
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
N'-(2,6-dichlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 108530058
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066208
2-[2-[(2,6-dichlorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79464423

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid (CID 103159557) is 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid is COC(CNC(=O)Nc1c(Cl)cccc1Cl)CC(=O)O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is YFKDBXRRMMIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-20-7(5-10(17)18)6-15-12(19)16-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid?
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid has a molecular weight of 321.16 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103159557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).