1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C16H29NO4 — CID 62525180

IUPAC1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCC(CC)(CO)NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H29NO4/c1-3-16(4-2,12-18)17-13(19)11-15(14(20)21)9-7-5-6-8-10-15/h18H,3-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOJZUEIJJQYROLN-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.47
Rot. Bonds7

About 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 62525180) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID62525180
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCC(CC)(CO)NC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H29NO4/c1-3-16(4-2,12-18)17-13(19)11-15(14(20)21)9-7-5-6-8-10-15/h18H,3-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOJZUEIJJQYROLN-UHFFFAOYSA-N
XLogP2.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 107865590
1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 103460264
1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108421
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 82720670
CID 89009885
CID 89009885
1-amino-N-[3-(hydroxymethyl)pentan-3-yl]cyclopentane-1-carboxamide
CID 62519809
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-oxo-2-(pentan-3-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 43396421
2-[1-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 107846666

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 62525180) is 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is CCC(CC)(CO)NC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is OJZUEIJJQYROLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-3-16(4-2,12-18)17-13(19)11-15(14(20)21)9-7-5-6-8-10-15/h18H,3-12H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 299.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62525180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).