2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide

C14H25N3O3S — CID 166975348

IUPAC2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide
SMILESC=CNC(=O)C(CC(=O)NCC)SC[C@H](N)C(=O)C(C)C
InChIInChI=1S/C14H25N3O3S/c1-5-16-12(18)7-11(14(20)17-6-2)21-8-10(15)13(19)9(3)4/h6,9-11H,2,5,7-8,15H2,1,3-4H3,(H,16,18)(H,17,20)/t10-,11?/m0/s1
InChIKeyPLGJFEUGBIRDQQ-VUWPPUDQSA-N
MW315.44 g/mol
LogP0.43
Rot. Bonds10

About 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide

2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide (PubChem CID 166975348) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide.

Molecular Properties

Compound Name2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide
PubChem CID166975348
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide
SMILESC=CNC(=O)C(CC(=O)NCC)SC[C@H](N)C(=O)C(C)C
InChIInChI=1S/C14H25N3O3S/c1-5-16-12(18)7-11(14(20)17-6-2)21-8-10(15)13(19)9(3)4/h6,9-11H,2,5,7-8,15H2,1,3-4H3,(H,16,18)(H,17,20)/t10-,11?/m0/s1
InChIKeyPLGJFEUGBIRDQQ-VUWPPUDQSA-N
XLogP0.43
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide?
The IUPAC name of 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide (CID 166975348) is 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide.
What is the SMILES notation for 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide?
The canonical SMILES for 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide is C=CNC(=O)C(CC(=O)NCC)SC[C@H](N)C(=O)C(C)C.
What is the InChIKey of 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide?
The InChIKey is PLGJFEUGBIRDQQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-5-16-12(18)7-11(14(20)17-6-2)21-8-10(15)13(19)9(3)4/h6,9-11H,2,5,7-8,15H2,1,3-4H3,(H,16,18)(H,17,20)/t10-,11?/m0/s1.
What are the key properties of 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide?
2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide has a molecular weight of 315.44 g/mol, XLogP of 0.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-N-ethenyl-N'-ethylbutanediamide is sourced from PubChem (CID 166975348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).