3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid

C16H23NO4 — CID 82324689

IUPAC3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(CC(C)C(=O)O)C(=O)c1cccc(C)c1
InChIInChI=1S/C16H23NO4/c1-4-14(10-18)17(9-12(3)16(20)21)15(19)13-7-5-6-11(2)8-13/h5-8,12,14,18H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyJDCOVZHSABUQTJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.93
Rot. Bonds7

About 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid

3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 82324689) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID82324689
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCCC(CO)N(CC(C)C(=O)O)C(=O)c1cccc(C)c1
InChIInChI=1S/C16H23NO4/c1-4-14(10-18)17(9-12(3)16(20)21)15(19)13-7-5-6-11(2)8-13/h5-8,12,14,18H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyJDCOVZHSABUQTJ-UHFFFAOYSA-N
XLogP1.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
3-[1-hydroxybutan-2-yl(1-phenylethyl)amino]-2-methylpropanoic acid
CID 82328472
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
N-(2-chloropropyl)-N,3-dimethylbenzamide
CID 63393760
N-(1-aminopropan-2-yl)-N,3-dimethylbenzamide
CID 82507196
N,3-dimethyl-N-propan-2-ylbenzamide
CID 91322011
N,N-bis(2-hydroxyethyl)-3-methylbenzamide
CID 60653227
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid (CID 82324689) is 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid is CCC(CO)N(CC(C)C(=O)O)C(=O)c1cccc(C)c1.
What is the InChIKey of 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is JDCOVZHSABUQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-14(10-18)17(9-12(3)16(20)21)15(19)13-7-5-6-11(2)8-13/h5-8,12,14,18H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid?
3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxybutan-2-yl-(3-methylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).