4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid

C12H14Cl2N2O4 — CID 122078626

IUPAC4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1c(Cl)cc(NC(=O)NCCCC(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-20-11-8(13)5-7(6-9(11)14)16-12(19)15-4-2-3-10(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUDTSHRAHHGZQQV-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.99
Rot. Bonds6

About 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid

4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 122078626) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
PubChem CID122078626
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1c(Cl)cc(NC(=O)NCCCC(=O)O)cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-20-11-8(13)5-7(6-9(11)14)16-12(19)15-4-2-3-10(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUDTSHRAHHGZQQV-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
CID 122089327
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid
CID 122093155
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
3-[[3,5-dichloro-4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]propanoic acid
CID 122088279
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid (CID 122078626) is 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid is COc1c(Cl)cc(NC(=O)NCCCC(=O)O)cc1Cl.
What is the InChIKey of 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is UDTSHRAHHGZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-20-11-8(13)5-7(6-9(11)14)16-12(19)15-4-2-3-10(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid?
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 321.16 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122078626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).