2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid

C12H14N2O4 — CID 86010429

IUPAC2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
SMILESO=CNCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4/c15-8-13-7-11(16)14-10(12(17)18)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyVNHFAIGQMDMFRY-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.46
Rot. Bonds7

About 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid

2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid (PubChem CID 86010429) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
PubChem CID86010429
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
SMILESO=CNCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O4/c15-8-13-7-11(16)14-10(12(17)18)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyVNHFAIGQMDMFRY-UHFFFAOYSA-N
XLogP-0.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
CID 166919985
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548

Frequently Asked Questions

What is the IUPAC name of 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid (CID 86010429) is 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid is O=CNCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid?
The InChIKey is VNHFAIGQMDMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-8-13-7-11(16)14-10(12(17)18)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid?
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid has a molecular weight of 250.25 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 86010429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).