3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid

C13H17N3O4 — CID 103103578

IUPAC3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
SMILESCCN(CC(N)=O)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-2-16(8-11(14)17)13(20)15-7-9-4-3-5-10(6-9)12(18)19/h3-6H,2,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyOAVAOYXZNKOSEE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.40
Rot. Bonds6

About 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid

3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 103103578) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
PubChem CID103103578
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
SMILESCCN(CC(N)=O)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-2-16(8-11(14)17)13(20)15-7-9-4-3-5-10(6-9)12(18)19/h3-6H,2,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyOAVAOYXZNKOSEE-UHFFFAOYSA-N
XLogP0.40
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61185595
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CID 63959710
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
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CID 56590718
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
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3-[(propanoylamino)methyl]benzoic acid
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CID 60895851
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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid (CID 103103578) is 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid is CCN(CC(N)=O)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is OAVAOYXZNKOSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-16(8-11(14)17)13(20)15-7-9-4-3-5-10(6-9)12(18)19/h3-6H,2,7-8H2,1H3,(H2,14,17)(H,15,20)(H,18,19).
What are the key properties of 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid?
3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103103578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).