2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane

C18H29N3O4S — CID 143154070

IUPAC2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane
SMILESC/C=C\SCCCNC(=O)C(O)C(O)C(=O)NCc1cccnc1.CC
InChIInChI=1S/C16H23N3O4S.C2H6/c1-2-8-24-9-4-7-18-15(22)13(20)14(21)16(23)19-11-12-5-3-6-17-10-12;1-2/h2-3,5-6,8,10,13-14,20-21H,4,7,9,11H2,1H3,(H,18,22)(H,19,23);1-2H3/b8-2-;
InChIKeyYYRUHGHEONMMKZ-WENINEFDSA-N
MW383.51 g/mol
LogP1.22
Rot. Bonds10

About 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane

2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane (PubChem CID 143154070) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane.

Molecular Properties

Compound Name2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane
PubChem CID143154070
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane
SMILESC/C=C\SCCCNC(=O)C(O)C(O)C(=O)NCc1cccnc1.CC
InChIInChI=1S/C16H23N3O4S.C2H6/c1-2-8-24-9-4-7-18-15(22)13(20)14(21)16(23)19-11-12-5-3-6-17-10-12;1-2/h2-3,5-6,8,10,13-14,20-21H,4,7,9,11H2,1H3,(H,18,22)(H,19,23);1-2H3/b8-2-;
InChIKeyYYRUHGHEONMMKZ-WENINEFDSA-N
XLogP1.22
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
N-benzyl-2-methyl-N-[1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]propanamide
CID 133148944
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 71321108
(2E,4E)-N-(pyridin-3-ylmethyl)hexa-2,4-dienamide
CID 13405147
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane?
The IUPAC name of 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane (CID 143154070) is 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane.
What is the SMILES notation for 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane?
The canonical SMILES for 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane is C/C=C\SCCCNC(=O)C(O)C(O)C(=O)NCc1cccnc1.CC.
What is the InChIKey of 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane?
The InChIKey is YYRUHGHEONMMKZ-WENINEFDSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2H6/c1-2-8-24-9-4-7-18-15(22)13(20)14(21)16(23)19-11-12-5-3-6-17-10-12;1-2/h2-3,5-6,8,10,13-14,20-21H,4,7,9,11H2,1H3,(H,18,22)(H,19,23);1-2H3/b8-2-;.
What are the key properties of 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane?
2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane has a molecular weight of 383.51 g/mol, XLogP of 1.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[3-[(Z)-prop-1-enyl]sulfanylpropyl]-N'-(pyridin-3-ylmethyl)butanediamide;ethane is sourced from PubChem (CID 143154070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).