1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid

C18H38N2O4 — CID 138402047

IUPAC1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid
SMILESCC(C)(C)CCCCC(=O)NCCCCCC(=O)O.CC(O)CN
InChIInChI=1S/C15H29NO3.C3H9NO/c1-15(2,3)11-7-6-9-13(17)16-12-8-4-5-10-14(18)19;1-3(5)2-4/h4-12H2,1-3H3,(H,16,17)(H,18,19);3,5H,2,4H2,1H3
InChIKeyBDXYWGWRSQNDOG-UHFFFAOYSA-N
MW346.51 g/mol
LogP2.68
Rot. Bonds11

About 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid

1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid (PubChem CID 138402047) has the molecular formula C18H38N2O4 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid.

Molecular Properties

Compound Name1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid
PubChem CID138402047
Molecular FormulaC18H38N2O4
Molecular Weight346.51 g/mol
Exact Mass346.28
IUPAC Name1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid
SMILESCC(C)(C)CCCCC(=O)NCCCCCC(=O)O.CC(O)CN
InChIInChI=1S/C15H29NO3.C3H9NO/c1-15(2,3)11-7-6-9-13(17)16-12-8-4-5-10-14(18)19;1-3(5)2-4/h4-12H2,1-3H3,(H,16,17)(H,18,19);3,5H,2,4H2,1H3
InChIKeyBDXYWGWRSQNDOG-UHFFFAOYSA-N
XLogP2.68
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
N-decyl-7,7-dimethyloctanamide
CID 139961894
3-amino-N-(5,5-dimethylhexyl)propanamide
CID 119318983
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
N-(5,5-dimethylhexyl)-7-iodo-7-methyloctanamide
CID 155298915
5-[(5-amino-4-methylpentanoyl)amino]pentanoic acid
CID 82689538
N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
CID 163866236
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
N-butyl-10,10-dimethylundecanamide
CID 19922141
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid?
The IUPAC name of 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid (CID 138402047) is 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid.
What is the SMILES notation for 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid?
The canonical SMILES for 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid is CC(C)(C)CCCCC(=O)NCCCCCC(=O)O.CC(O)CN.
What is the InChIKey of 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid?
The InChIKey is BDXYWGWRSQNDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3.C3H9NO/c1-15(2,3)11-7-6-9-13(17)16-12-8-4-5-10-14(18)19;1-3(5)2-4/h4-12H2,1-3H3,(H,16,17)(H,18,19);3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid?
1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid has a molecular weight of 346.51 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;6-(6,6-dimethylheptanoylamino)hexanoic acid is sourced from PubChem (CID 138402047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).