5-[(3-formylphenyl)carbamoylamino]pentanoic acid

C13H16N2O4 — CID 59745112

IUPAC5-[(3-formylphenyl)carbamoylamino]pentanoic acid
SMILESO=Cc1cccc(NC(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C13H16N2O4/c16-9-10-4-3-5-11(8-10)15-13(19)14-7-2-1-6-12(17)18/h3-5,8-9H,1-2,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyMVOUCGXPPLCZMZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.88
Rot. Bonds7

About 5-[(3-formylphenyl)carbamoylamino]pentanoic acid

5-[(3-formylphenyl)carbamoylamino]pentanoic acid (PubChem CID 59745112) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[(3-formylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(3-formylphenyl)carbamoylamino]pentanoic acid
PubChem CID59745112
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-[(3-formylphenyl)carbamoylamino]pentanoic acid
SMILESO=Cc1cccc(NC(=O)NCCCCC(=O)O)c1
InChIInChI=1S/C13H16N2O4/c16-9-10-4-3-5-11(8-10)15-13(19)14-7-2-1-6-12(17)18/h3-5,8-9H,1-2,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyMVOUCGXPPLCZMZ-UHFFFAOYSA-N
XLogP1.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
CID 122077767
4-[(3-methylperoxyphenyl)carbamoylamino]butanoic acid
CID 88964429
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072

Frequently Asked Questions

What is the IUPAC name of 5-[(3-formylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(3-formylphenyl)carbamoylamino]pentanoic acid (CID 59745112) is 5-[(3-formylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(3-formylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(3-formylphenyl)carbamoylamino]pentanoic acid is O=Cc1cccc(NC(=O)NCCCCC(=O)O)c1.
What is the InChIKey of 5-[(3-formylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is MVOUCGXPPLCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-9-10-4-3-5-11(8-10)15-13(19)14-7-2-1-6-12(17)18/h3-5,8-9H,1-2,6-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 5-[(3-formylphenyl)carbamoylamino]pentanoic acid?
5-[(3-formylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-formylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 59745112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).