2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide

C16H30NO4P — CID 162739005

IUPAC2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide
SMILESC#C[C@@H](NC(=O)C(CC(C)C)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C16H30NO4P/c1-8-14(13(6)7)17-16(18)15(11-12(4)5)22(19,20-9-2)21-10-3/h1,12-15H,9-11H2,2-7H3,(H,17,18)/t14-,15?/m1/s1
InChIKeyYDFRHIMZHYETDB-GICMACPYSA-N
MW331.39 g/mol
LogP3.44
Rot. Bonds10

About 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide

2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide (PubChem CID 162739005) has the molecular formula C16H30NO4P and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide.

Molecular Properties

Compound Name2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide
PubChem CID162739005
Molecular FormulaC16H30NO4P
Molecular Weight331.39 g/mol
Exact Mass331.19
IUPAC Name2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide
SMILESC#C[C@@H](NC(=O)C(CC(C)C)P(=O)(OCC)OCC)C(C)C
InChIInChI=1S/C16H30NO4P/c1-8-14(13(6)7)17-16(18)15(11-12(4)5)22(19,20-9-2)21-10-3/h1,12-15H,9-11H2,2-7H3,(H,17,18)/t14-,15?/m1/s1
InChIKeyYDFRHIMZHYETDB-GICMACPYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092
3-diethoxyphosphoryl-2,2,5-trimethylhexane
CID 87328302
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
N-(4-methylpent-1-yn-3-yl)acetamide
CID 123211812
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
[(2R)-3-chloro-1-(1-diethoxyphosphorylethylamino)-1-oxopropan-2-yl] carbamate
CID 175065435
(2R)-2-amino-N-but-3-yn-2-yl-4-methylpentanamide
CID 104921655
N-[(1S,2R)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]acetamide
CID 102320660
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
3-amino-N-[bis(diethoxyphosphoryl)methyl]propanamide
CID 58482691
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide?
The IUPAC name of 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide (CID 162739005) is 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide.
What is the SMILES notation for 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide?
The canonical SMILES for 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide is C#C[C@@H](NC(=O)C(CC(C)C)P(=O)(OCC)OCC)C(C)C.
What is the InChIKey of 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide?
The InChIKey is YDFRHIMZHYETDB-GICMACPYSA-N. The full InChI is InChI=1S/C16H30NO4P/c1-8-14(13(6)7)17-16(18)15(11-12(4)5)22(19,20-9-2)21-10-3/h1,12-15H,9-11H2,2-7H3,(H,17,18)/t14-,15?/m1/s1.
What are the key properties of 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide?
2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide has a molecular weight of 331.39 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-4-methyl-N-[(3S)-4-methylpent-1-yn-3-yl]pentanamide is sourced from PubChem (CID 162739005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).