2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid

C12H14N2O4 — CID 104601346

IUPAC2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C12H14N2O4/c1-7(11(13)16)14-10(15)6-8-4-2-3-5-9(8)12(17)18/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyCBVUOABYGONTRH-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.08
Rot. Bonds5

About 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 104601346) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID104601346
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccccc1C(=O)O)C(N)=O
InChIInChI=1S/C12H14N2O4/c1-7(11(13)16)14-10(15)6-8-4-2-3-5-9(8)12(17)18/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyCBVUOABYGONTRH-UHFFFAOYSA-N
XLogP-0.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid (CID 104601346) is 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid is CC(NC(=O)Cc1ccccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is CBVUOABYGONTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(11(13)16)14-10(15)6-8-4-2-3-5-9(8)12(17)18/h2-5,7H,6H2,1H3,(H2,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 250.25 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).