4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid

C16H29NO4 — CID 107474137

IUPAC4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC1CCCCO1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-16(2,3)10-12(15(19)20)11-17-14(18)8-7-13-6-4-5-9-21-13/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUOBQLHBXMFHHDT-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.59
Rot. Bonds7

About 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid

4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid (PubChem CID 107474137) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
PubChem CID107474137
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)CCC1CCCCO1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-16(2,3)10-12(15(19)20)11-17-14(18)8-7-13-6-4-5-9-21-13/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUOBQLHBXMFHHDT-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-hydroxypropyl]-3-(oxan-2-yl)propanamide
CID 83030976
N-[(2S)-2-hydroxypropyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 93044550
2-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 66166255
N-[2-methyl-3-(methylamino)propyl]-3-(oxan-2-yl)propanamide
CID 81479192
N-(3,3-dimethyl-2-oxobutyl)-3-(oxan-2-yl)propanamide
CID 64991618
N-(2-chloropropyl)-3-(oxolan-2-yl)propanamide
CID 114296653
N-(2-bromo-2-cyclopropylethyl)-3-(oxan-2-yl)propanamide
CID 114315867
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
CID 97324632
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(oxan-2-yl)propanamide
CID 76996311
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
N-[2-(2-chloroethyl)pentyl]-3-(oxan-2-yl)propanamide
CID 106117578

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid (CID 107474137) is 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)CCC1CCCCO1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid?
The InChIKey is UOBQLHBXMFHHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-16(2,3)10-12(15(19)20)11-17-14(18)8-7-13-6-4-5-9-21-13/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107474137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).