2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid

C14H19N3O4 — CID 106238863

IUPAC2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCC(N)=O
InChIInChI=1S/C14H19N3O4/c1-9-5-4-6-10(13(19)20)12(9)17-14(21)16-8-3-2-7-11(15)18/h4-6H,2-3,7-8H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyPLHONNOQZKNNFC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.47
Rot. Bonds7

About 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid

2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid (PubChem CID 106238863) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
PubChem CID106238863
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCC(N)=O
InChIInChI=1S/C14H19N3O4/c1-9-5-4-6-10(13(19)20)12(9)17-14(21)16-8-3-2-7-11(15)18/h4-6H,2-3,7-8H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyPLHONNOQZKNNFC-UHFFFAOYSA-N
XLogP1.47
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
CID 70351089
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
3-[(5-amino-5-oxopentyl)carbamoylamino]-2-hydroxybenzoic acid
CID 106239093
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid (CID 106238863) is 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCCCCC(N)=O.
What is the InChIKey of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid?
The InChIKey is PLHONNOQZKNNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-5-4-6-10(13(19)20)12(9)17-14(21)16-8-3-2-7-11(15)18/h4-6H,2-3,7-8H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid?
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid is sourced from PubChem (CID 106238863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).