2-methyl-4-phenylmethoxycarbonyliminobutanoic acid

C13H15NO4 — CID 175261581

IUPAC2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
SMILESCC(CC=NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-10(12(15)16)7-8-14-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,15,16)
InChIKeyNNKIJXHBXAMWTK-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.50
Rot. Bonds5

About 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid

2-methyl-4-phenylmethoxycarbonyliminobutanoic acid (PubChem CID 175261581) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
PubChem CID175261581
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
SMILESCC(CC=NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-10(12(15)16)7-8-14-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,15,16)
InChIKeyNNKIJXHBXAMWTK-UHFFFAOYSA-N
XLogP2.50
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
methyl 2-(phenylmethoxycarbonyliminomethyl)butanoate
CID 174419484
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
benzyl (2S)-2-aminopropanoate
CID 726858
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
CID 174448804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid?
The IUPAC name of 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid (CID 175261581) is 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid.
What is the SMILES notation for 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid?
The canonical SMILES for 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid is CC(CC=NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid?
The InChIKey is NNKIJXHBXAMWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-10(12(15)16)7-8-14-13(17)18-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid?
2-methyl-4-phenylmethoxycarbonyliminobutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylmethoxycarbonyliminobutanoic acid is sourced from PubChem (CID 175261581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).