3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid

C12H15N3O4 — CID 61201704

IUPAC3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
SMILESNC(=O)CCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15N3O4/c13-10(16)4-5-14-12(19)15-7-8-2-1-3-9(6-8)11(17)18/h1-3,6H,4-5,7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyZDPCNYMRJUNISW-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.06
Rot. Bonds6

About 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid

3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid (PubChem CID 61201704) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
PubChem CID61201704
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
SMILESNC(=O)CCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15N3O4/c13-10(16)4-5-14-12(19)15-7-8-2-1-3-9(6-8)11(17)18/h1-3,6H,4-5,7H2,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyZDPCNYMRJUNISW-UHFFFAOYSA-N
XLogP0.06
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
5-(benzylcarbamoylamino)pentanamide
CID 106235188
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
CID 106403730
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid (CID 61201704) is 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid is NC(=O)CCNC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is ZDPCNYMRJUNISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-10(16)4-5-14-12(19)15-7-8-2-1-3-9(6-8)11(17)18/h1-3,6H,4-5,7H2,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid?
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61201704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).