2-[(2-benzamidoacetyl)amino]propanedioic acid

C12H12N2O6 — CID 44626300

IUPAC2-[(2-benzamidoacetyl)amino]propanedioic acid
SMILESO=C(CNC(=O)c1ccccc1)NC(C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6/c15-8(14-9(11(17)18)12(19)20)6-13-10(16)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)
InChIKeyMTOFRBDADMAPGC-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.93
Rot. Bonds6

About 2-[(2-benzamidoacetyl)amino]propanedioic acid

2-[(2-benzamidoacetyl)amino]propanedioic acid (PubChem CID 44626300) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-[(2-benzamidoacetyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[(2-benzamidoacetyl)amino]propanedioic acid
PubChem CID44626300
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-[(2-benzamidoacetyl)amino]propanedioic acid
SMILESO=C(CNC(=O)c1ccccc1)NC(C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6/c15-8(14-9(11(17)18)12(19)20)6-13-10(16)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20)
InChIKeyMTOFRBDADMAPGC-UHFFFAOYSA-N
XLogP-0.93
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-benzamidoacetyl)amino]-2-phenylacetic acid
CID 132917045
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
N-[2-[[2-[4-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]butylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 101335616
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
N-[2-(2-aminoethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119384286
2-benzamidoacetic acid;hydrofluoride
CID 174760685
N-[2-(cyclopropylmethylamino)-2-oxoethyl]benzamide
CID 25469630
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
3-[(2-benzamidoacetyl)amino]-3-cyclopropylpropanoic acid
CID 81368878
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539
N-[2-[2-[2-[(2-benzamidoacetyl)hydrazinylidene]ethylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4082934

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzamidoacetyl)amino]propanedioic acid?
The IUPAC name of 2-[(2-benzamidoacetyl)amino]propanedioic acid (CID 44626300) is 2-[(2-benzamidoacetyl)amino]propanedioic acid.
What is the SMILES notation for 2-[(2-benzamidoacetyl)amino]propanedioic acid?
The canonical SMILES for 2-[(2-benzamidoacetyl)amino]propanedioic acid is O=C(CNC(=O)c1ccccc1)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-benzamidoacetyl)amino]propanedioic acid?
The InChIKey is MTOFRBDADMAPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-8(14-9(11(17)18)12(19)20)6-13-10(16)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,13,16)(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 2-[(2-benzamidoacetyl)amino]propanedioic acid?
2-[(2-benzamidoacetyl)amino]propanedioic acid has a molecular weight of 280.24 g/mol, XLogP of -0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzamidoacetyl)amino]propanedioic acid is sourced from PubChem (CID 44626300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).