(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C16H26N2O4 — CID 170974240

IUPAC(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESC#CCCNC(=O)CCNC(=O)[C@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C16H26N2O4/c1-6-7-9-17-12(19)8-10-18-14(20)13-15(2,3)11-21-16(4,5)22-13/h1,13H,7-11H2,2-5H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyLIJYLYZFIKYFIY-CYBMUJFWSA-N
MW310.39 g/mol
LogP0.81
Rot. Bonds6

About (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 170974240) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID170974240
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESC#CCCNC(=O)CCNC(=O)[C@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C16H26N2O4/c1-6-7-9-17-12(19)8-10-18-14(20)13-15(2,3)11-21-16(4,5)22-13/h1,13H,7-11H2,2-5H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyLIJYLYZFIKYFIY-CYBMUJFWSA-N
XLogP0.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide with MolForge

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Related Compounds

3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893675
3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoic acid
CID 151655517
methyl 3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoate
CID 162512920
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
[(2R)-1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795459
5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67794982
S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethyl] (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexanethioate
CID 164888882
methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
[1-(octadec-9-enoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 54545502

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 170974240) is (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is C#CCCNC(=O)CCNC(=O)[C@H]1OC(C)(C)OCC1(C)C.
What is the InChIKey of (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is LIJYLYZFIKYFIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-6-7-9-17-12(19)8-10-18-14(20)13-15(2,3)11-21-16(4,5)22-13/h1,13H,7-11H2,2-5H3,(H,17,19)(H,18,20)/t13-/m1/s1.
What are the key properties of (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 310.39 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 170974240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).