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

C19H33ClN2O5S — CID 58840646

IUPAC(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
SMILESCS[C@H]1OC([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)5-3-4-10-6-7-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9-,11-,12+,13-,14-,15+,16+,17?,19+/m0/s1
InChIKeyJDJBGDJTWVWKGG-RUSXSNHMSA-N
MW437.00 g/mol
LogP0.44
Rot. Bonds9

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

(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide (PubChem CID 58840646) has the molecular formula C19H33ClN2O5S and a molecular weight of 437.00 g/mol. Its IUPAC name is (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
PubChem CID58840646
Molecular FormulaC19H33ClN2O5S
Molecular Weight437.00 g/mol
Exact Mass436.18
IUPAC Name(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide
SMILESCS[C@H]1OC([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)5-3-4-10-6-7-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9-,11-,12+,13-,14-,15+,16+,17?,19+/m0/s1
InChIKeyJDJBGDJTWVWKGG-RUSXSNHMSA-N
XLogP0.44
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.00
LogP ≤ 50.44
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)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide (CID 58840646) is (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide is CS[C@H]1OC([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide?
The InChIKey is JDJBGDJTWVWKGG-RUSXSNHMSA-N. The full InChI is InChI=1S/C19H33ClN2O5S/c1-9(20)12(17-15(24)14(23)16(25)19(27-17)28-2)22-18(26)13-11(8-21-13)5-3-4-10-6-7-10/h9-17,19,21,23-25H,3-8H2,1-2H3,(H,22,26)/t9-,11-,12+,13-,14-,15+,16+,17?,19+/m0/s1.
What are the key properties of (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide?
(2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide has a molecular weight of 437.00 g/mol, XLogP of 0.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-(3-cyclopropylpropyl)azetidine-2-carboxamide is sourced from PubChem (CID 58840646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).