4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid

C12H15BrN2O4 — CID 82859610

IUPAC4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1cc(NC(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-19-10-7-8(4-5-9(10)13)15-12(18)14-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKRTDZVYMKVSZOK-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.44
Rot. Bonds6

About 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid

4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 82859610) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
PubChem CID82859610
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
SMILESCOc1cc(NC(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-19-10-7-8(4-5-9(10)13)15-12(18)14-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyKRTDZVYMKVSZOK-UHFFFAOYSA-N
XLogP2.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.44
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-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-3-chloropropanamide
CID 82860469
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
3-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107336642
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308
N-(4-bromo-3-methoxyphenyl)-3-(tert-butylamino)propanamide
CID 82867959
4-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122085552
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
CID 122077972

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid (CID 82859610) is 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid is COc1cc(NC(=O)NCCCC(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is KRTDZVYMKVSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-19-10-7-8(4-5-9(10)13)15-12(18)14-6-2-3-11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid?
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 331.17 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 82859610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).