(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide

C17H31ClN2O5S — CID 25010201

IUPAC(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
SMILESCCCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl
InChIInChI=1S/C17H31ClN2O5S/c1-4-5-6-9-7-19-11(9)16(24)20-10(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9-,10+,11-,12-,13+,14+,15+,17+/m0/s1
InChIKeyZTEWLMFCJAVOKT-XNHAQVEGSA-N
MW410.96 g/mol
LogP0.05
Rot. Bonds8

About (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide

(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide (PubChem CID 25010201) has the molecular formula C17H31ClN2O5S and a molecular weight of 410.96 g/mol. Its IUPAC name is (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
PubChem CID25010201
Molecular FormulaC17H31ClN2O5S
Molecular Weight410.96 g/mol
Exact Mass410.16
IUPAC Name(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
SMILESCCCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl
InChIInChI=1S/C17H31ClN2O5S/c1-4-5-6-9-7-19-11(9)16(24)20-10(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9-,10+,11-,12-,13+,14+,15+,17+/m0/s1
InChIKeyZTEWLMFCJAVOKT-XNHAQVEGSA-N
XLogP0.05
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.96
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide (CID 25010201) is (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide is CCCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl.
What is the InChIKey of (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
The InChIKey is ZTEWLMFCJAVOKT-XNHAQVEGSA-N. The full InChI is InChI=1S/C17H31ClN2O5S/c1-4-5-6-9-7-19-11(9)16(24)20-10(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9-,10+,11-,12-,13+,14+,15+,17+/m0/s1.
What are the key properties of (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide?
(2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide has a molecular weight of 410.96 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-butyl-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide is sourced from PubChem (CID 25010201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).