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

C11H14N2O5 — CID 108895385

IUPAC4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cc(O)cc(O)c1
InChIInChI=1S/C11H14N2O5/c14-8-4-7(5-9(15)6-8)13-11(18)12-3-1-2-10(16)17/h4-6,14-15H,1-3H2,(H,16,17)(H2,12,13,18)
InChIKeyRSDVSJBWEOAMCX-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.08
Rot. Bonds5

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

4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid (PubChem CID 108895385) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
PubChem CID108895385
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1cc(O)cc(O)c1
InChIInChI=1S/C11H14N2O5/c14-8-4-7(5-9(15)6-8)13-11(18)12-3-1-2-10(16)17/h4-6,14-15H,1-3H2,(H,16,17)(H2,12,13,18)
InChIKeyRSDVSJBWEOAMCX-UHFFFAOYSA-N
XLogP1.08
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895408
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
1-(3,5-dihydroxyphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108895532
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
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-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid (CID 108895385) is 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1cc(O)cc(O)c1.
What is the InChIKey of 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is RSDVSJBWEOAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-8-4-7(5-9(15)6-8)13-11(18)12-3-1-2-10(16)17/h4-6,14-15H,1-3H2,(H,16,17)(H2,12,13,18).
What are the key properties of 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid?
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.08, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 108895385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).