2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid

C15H19N3O4 — CID 155303767

IUPAC2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid
SMILESC/C(=N/N(C)c1ccccc1)C(C=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-10(17-18(3)12-7-5-4-6-8-12)13(9-19)14(20)16-11(2)15(21)22/h4-9,11,13H,1-3H3,(H,16,20)(H,21,22)/b17-10-
InChIKeyNXURYVYPLDJEDH-YVLHZVERSA-N
MW305.33 g/mol
LogP0.90
Rot. Bonds7

About 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid

2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid (PubChem CID 155303767) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid
PubChem CID155303767
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid
SMILESC/C(=N/N(C)c1ccccc1)C(C=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-10(17-18(3)12-7-5-4-6-8-12)13(9-19)14(20)16-11(2)15(21)22/h4-9,11,13H,1-3H3,(H,16,20)(H,21,22)/b17-10-
InChIKeyNXURYVYPLDJEDH-YVLHZVERSA-N
XLogP0.90
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 165345794
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
CID 119942798
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
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(2R)-2-[2-[benzyl(methyl)amino]propanoylamino]propanoic acid
CID 119369701
2-[[2-[formyl(hydroxy)amino]-4-phenylbutanoyl]amino]propanoic acid
CID 88710430
N-[(Z)-[(3Z)-2,3-bis[methyl(phenyl)hydrazinylidene]propylidene]amino]-N-methylaniline
CID 6080786
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid (CID 155303767) is 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid is C/C(=N/N(C)c1ccccc1)C(C=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid?
The InChIKey is NXURYVYPLDJEDH-YVLHZVERSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(17-18(3)12-7-5-4-6-8-12)13(9-19)14(20)16-11(2)15(21)22/h4-9,11,13H,1-3H3,(H,16,20)(H,21,22)/b17-10-.
What are the key properties of 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid?
2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-2-formyl-3-[methyl(phenyl)hydrazinylidene]butanoyl]amino]propanoic acid is sourced from PubChem (CID 155303767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).