3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid

C12H15NO3 — CID 62231590

IUPAC3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCc1ccccc1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C12H15NO3/c1-9-5-3-4-6-10(9)8-13(2)11(14)7-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyJXYFLRJWBCBQDY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.43
Rot. Bonds4

About 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid

3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 62231590) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID62231590
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCc1ccccc1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C12H15NO3/c1-9-5-3-4-6-10(9)8-13(2)11(14)7-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyJXYFLRJWBCBQDY-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.43
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

2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
3-amino-3-hydroxyimino-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 55135540
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
3-(tert-butylamino)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 60849544
2-methyl-2-[methyl-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 62822661
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 43578825
4-amino-N,3,3-trimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 115157383
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propan-2-ylamino]propanoic acid
CID 61411468
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid (CID 62231590) is 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid is Cc1ccccc1CN(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is JXYFLRJWBCBQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-5-3-4-6-10(9)8-13(2)11(14)7-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid?
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).