6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid

C16H23NO4 — CID 65285355

IUPAC6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C16H23NO4/c1-11(16(20)21)4-3-5-12(2)17-15(19)14-8-6-13(10-18)7-9-14/h6-9,11-12,18H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXQISMYDUHOYSKX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.19
Rot. Bonds8

About 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid

6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid (PubChem CID 65285355) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid
PubChem CID65285355
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)c1ccc(CO)cc1
InChIInChI=1S/C16H23NO4/c1-11(16(20)21)4-3-5-12(2)17-15(19)14-8-6-13(10-18)7-9-14/h6-9,11-12,18H,3-5,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyXQISMYDUHOYSKX-UHFFFAOYSA-N
XLogP2.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-fluoro-4-methylbenzoyl)amino]-2-methylheptanoic acid
CID 65285580
6-[(5-ethylfuran-2-carbonyl)amino]-2-methylheptanoic acid
CID 65285809
2-methyl-6-(thiophene-2-carbonylamino)heptanoic acid
CID 65285828
6-[(2-fluorobenzoyl)amino]-2-methylheptanoic acid
CID 65286202
N-(6-methylheptan-2-yl)-4-sulfanylbenzamide
CID 107025136
4-(aminomethyl)-N-heptan-2-ylbenzamide
CID 43575776
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
(2S)-2-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoate
CID 8829343
4-(bromomethyl)-N-octan-2-ylbenzamide
CID 102851160
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
4-(chloromethyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 61251276

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid?
The IUPAC name of 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid (CID 65285355) is 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)c1ccc(CO)cc1.
What is the InChIKey of 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid?
The InChIKey is XQISMYDUHOYSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(16(20)21)4-3-5-12(2)17-15(19)14-8-6-13(10-18)7-9-14/h6-9,11-12,18H,3-5,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid?
6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(hydroxymethyl)benzoyl]amino]-2-methylheptanoic acid is sourced from PubChem (CID 65285355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).