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

C11H12Cl2N2O4 — CID 81076508

IUPAC2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2N2O4/c1-19-5-9(10(16)17)15-11(18)14-6-2-3-7(12)8(13)4-6/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQDAUUHSMAVWCRN-UHFFFAOYSA-N
MW307.13 g/mol
LogP2.21
Rot. Bonds5

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

2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81076508) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81076508
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H12Cl2N2O4/c1-19-5-9(10(16)17)15-11(18)14-6-2-3-7(12)8(13)4-6/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyQDAUUHSMAVWCRN-UHFFFAOYSA-N
XLogP2.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
2-[(3-ethylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086104
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81076508) is 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is QDAUUHSMAVWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c1-19-5-9(10(16)17)15-11(18)14-6-2-3-7(12)8(13)4-6/h2-4,9H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 307.13 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81076508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).