2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid

C13H17NO3 — CID 60830660

IUPAC2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
SMILESCc1ccc(C(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)14(8-12(15)16)13(17)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyOWWODHVLXVOUCW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.93
Rot. Bonds4

About 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid

2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 60830660) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
PubChem CID60830660
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
SMILESCc1ccc(C(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)14(8-12(15)16)13(17)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyOWWODHVLXVOUCW-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735
2-[propan-2-yl-(4-pyrrol-1-ylbenzoyl)amino]acetic acid
CID 60831722
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 120581186
2-[(4-bromo-3-hydroxybenzoyl)-propan-2-ylamino]acetic acid
CID 114103223
2-[(2-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 62514429
2-[propan-2-yl(pyridazine-4-carbonyl)amino]acetic acid
CID 115909768
2-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-propan-2-ylamino]acetic acid
CID 119198521
2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-propan-2-ylamino]acetic acid
CID 120581023
2-[[4-(cyclopropylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119123974

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid (CID 60830660) is 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid is Cc1ccc(C(=O)N(CC(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is OWWODHVLXVOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)14(8-12(15)16)13(17)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid?
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60830660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).