2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid

C15H20N2O4 — CID 114897148

IUPAC2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(18)17-12-6-4-11(5-7-12)8-16-14(19)10(3)15(20)21/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOGZBYEKDJCPZRS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.62
Rot. Bonds6

About 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid

2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid (PubChem CID 114897148) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
PubChem CID114897148
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(18)17-12-6-4-11(5-7-12)8-16-14(19)10(3)15(20)21/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyOGZBYEKDJCPZRS-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.62
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

N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
3-amino-2-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62668740
N-[4-[(2-acetamidopropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 42936966
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496555
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
3-amino-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119701237
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
4-[(carbamoylamino)methyl]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 36557221
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid (CID 114897148) is 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid is CC(C)C(=O)Nc1ccc(CNC(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid?
The InChIKey is OGZBYEKDJCPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)13(18)17-12-6-4-11(5-7-12)8-16-14(19)10(3)15(20)21/h4-7,9-10H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid?
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114897148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).