4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid

C15H21BrN2O4 — CID 122009749

IUPAC4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
SMILESCOc1cc(Br)ccc1CCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C15H21BrN2O4/c1-22-13-10-12(16)7-6-11(13)4-2-8-17-15(21)18-9-3-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJVTSOLKISZLAQR-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.55
Rot. Bonds9

About 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid

4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid (PubChem CID 122009749) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
PubChem CID122009749
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
SMILESCOc1cc(Br)ccc1CCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C15H21BrN2O4/c1-22-13-10-12(16)7-6-11(13)4-2-8-17-15(21)18-9-3-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyJVTSOLKISZLAQR-UHFFFAOYSA-N
XLogP2.55
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.55
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

N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
2-[[[3-(4-bromo-2-methoxyphenyl)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035757
3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid
CID 122032780
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid (CID 122009749) is 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid is COc1cc(Br)ccc1CCCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid?
The InChIKey is JVTSOLKISZLAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-22-13-10-12(16)7-6-11(13)4-2-8-17-15(21)18-9-3-5-14(19)20/h6-7,10H,2-5,8-9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid?
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid has a molecular weight of 373.25 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122009749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).