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

C15H21NO3 — CID 54926186

IUPAC4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
SMILESCc1ccc(C(=O)N(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-11(2)16(10-4-5-14(17)18)15(19)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCXKFJRGOTNUYND-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.71
Rot. Bonds6

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

4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid (PubChem CID 54926186) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
PubChem CID54926186
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
SMILESCc1ccc(C(=O)N(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-11(2)16(10-4-5-14(17)18)15(19)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCXKFJRGOTNUYND-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
4-[propan-2-yl-(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 60826753
N-[4-(methylamino)-4-oxobutyl]-N-propan-2-ylbenzamide
CID 91902584
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826579
4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54999256

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid (CID 54926186) is 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid is Cc1ccc(C(=O)N(CCCC(=O)O)C(C)C)cc1.
What is the InChIKey of 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is CXKFJRGOTNUYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)16(10-4-5-14(17)18)15(19)13-8-6-12(3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid?
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 54926186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).