(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide

C14H25N3O2 — CID 166896647

IUPAC(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide
SMILESC#C[C@@H](CC)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)NC
InChIInChI=1S/C14H25N3O2/c1-8-10(9-2)11(12(18)15-5)16-13(19)14(3,4)17(6)7/h1,10-11H,9H2,2-7H3,(H,15,18)(H,16,19)/t10-,11-/m0/s1
InChIKeyUPVWEGUCEKYQJL-QWRGUYRKSA-N
MW267.37 g/mol
LogP0.22
Rot. Bonds6

About (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide

(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide (PubChem CID 166896647) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide
PubChem CID166896647
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide
SMILESC#C[C@@H](CC)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)NC
InChIInChI=1S/C14H25N3O2/c1-8-10(9-2)11(12(18)15-5)16-13(19)14(3,4)17(6)7/h1,10-11H,9H2,2-7H3,(H,15,18)(H,16,19)/t10-,11-/m0/s1
InChIKeyUPVWEGUCEKYQJL-QWRGUYRKSA-N
XLogP0.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide?
The IUPAC name of (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide (CID 166896647) is (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide.
What is the SMILES notation for (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide?
The canonical SMILES for (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide is C#C[C@@H](CC)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)NC.
What is the InChIKey of (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide?
The InChIKey is UPVWEGUCEKYQJL-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-8-10(9-2)11(12(18)15-5)16-13(19)14(3,4)17(6)7/h1,10-11H,9H2,2-7H3,(H,15,18)(H,16,19)/t10-,11-/m0/s1.
What are the key properties of (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide?
(2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide has a molecular weight of 267.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-ethyl-N-methylpent-4-ynamide is sourced from PubChem (CID 166896647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).