4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid

C13H16ClN3O5 — CID 122093155

IUPAC4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1c(NC(=O)NCCCC(=O)O)cc(Cl)cc1C(N)=O
InChIInChI=1S/C13H16ClN3O5/c1-22-11-8(12(15)20)5-7(14)6-9(11)17-13(21)16-4-2-3-10(18)19/h5-6H,2-4H2,1H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyARTZIJYBDDXFHI-UHFFFAOYSA-N
MW329.74 g/mol
LogP1.43
Rot. Bonds7

About 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid

4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 122093155) has the molecular formula C13H16ClN3O5 and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid
PubChem CID122093155
Molecular FormulaC13H16ClN3O5
Molecular Weight329.74 g/mol
Exact Mass329.08
IUPAC Name4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1c(NC(=O)NCCCC(=O)O)cc(Cl)cc1C(N)=O
InChIInChI=1S/C13H16ClN3O5/c1-22-11-8(12(15)20)5-7(14)6-9(11)17-13(21)16-4-2-3-10(18)19/h5-6H,2-4H2,1H3,(H2,15,20)(H,18,19)(H2,16,17,21)
InChIKeyARTZIJYBDDXFHI-UHFFFAOYSA-N
XLogP1.43
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
4-[[5-chloro-3-(dimethylcarbamoyl)-2-methoxyphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122093166
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
4-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122079613

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid (CID 122093155) is 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid is COc1c(NC(=O)NCCCC(=O)O)cc(Cl)cc1C(N)=O.
What is the InChIKey of 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is ARTZIJYBDDXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O5/c1-22-11-8(12(15)20)5-7(14)6-9(11)17-13(21)16-4-2-3-10(18)19/h5-6H,2-4H2,1H3,(H2,15,20)(H,18,19)(H2,16,17,21).
What are the key properties of 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid?
4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 329.74 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-5-chloro-2-methoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122093155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).