2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid

C12H13NO5 — CID 10131193

IUPAC2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(15)7-13-11(16)9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyGNVSJRMFSPYUNX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.13
Rot. Bonds6

About 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid

2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid (PubChem CID 10131193) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid
PubChem CID10131193
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO5/c14-10(15)7-13-11(16)9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyGNVSJRMFSPYUNX-UHFFFAOYSA-N
XLogP0.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
Phenylacetylglycine
CID 68144
Phenylpropionylglycine
CID 152323
Afalanine
CID 2000
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid?
The IUPAC name of 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid (CID 10131193) is 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid is O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid?
The InChIKey is GNVSJRMFSPYUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(15)7-13-11(16)9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid?
2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(carboxymethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 10131193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).