2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid

C13H17NO3 — CID 115141302

IUPAC2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
SMILESCCC(C)c1ccc(CNC(=O)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-9(2)11-6-4-10(5-7-11)8-14-12(15)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMRTAKZMPUPPWTH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds4

About 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid

2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid (PubChem CID 115141302) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
PubChem CID115141302
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid
SMILESCCC(C)c1ccc(CNC(=O)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-9(2)11-6-4-10(5-7-11)8-14-12(15)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyMRTAKZMPUPPWTH-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-butan-2-ylphenyl)methyl]-3-propylurea
CID 110774875
N-[(4-butan-2-ylphenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 115178737
N-[(4-butan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167832
3-amino-N-[(4-butan-2-ylphenyl)methyl]-3-methylbutanamide
CID 115154967
2-[(4-bromophenyl)methylamino]-2-oxoacetic acid;ethane
CID 145068790
N-[(4-butan-2-ylphenyl)methyl]pyridine-3-carboxamide
CID 110780451
N-[(4-butan-2-ylphenyl)methyl]oxolane-2-carboxamide
CID 110780449
N-[(4-butan-2-ylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793549
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
N-[4-[(2S)-butan-2-yl]phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9270671
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid (CID 115141302) is 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid is CCC(C)c1ccc(CNC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid?
The InChIKey is MRTAKZMPUPPWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(2)11-6-4-10(5-7-11)8-14-12(15)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid?
2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 115141302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).