3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid

C14H19NO3 — CID 62231087

IUPAC3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C)c1ccc(CN(C)C(=O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10(2)12-6-4-11(5-7-12)9-15(3)13(16)8-14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyKQXHKRKZYITICF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.24
Rot. Bonds5

About 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid

3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 62231087) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID62231087
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C)c1ccc(CN(C)C(=O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10(2)12-6-4-11(5-7-12)9-15(3)13(16)8-14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyKQXHKRKZYITICF-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
1,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]urea
CID 47127099
methyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 115190583
3-(ethylamino)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]butanamide
CID 62838320
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
N-methyl-N-[(4-propan-2-ylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78914551
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
3-amino-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 62671042

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid (CID 62231087) is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid is CC(C)c1ccc(CN(C)C(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is KQXHKRKZYITICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)12-6-4-11(5-7-12)9-15(3)13(16)8-14(17)18/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid?
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).