(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one

C16H31N3O6 — CID 155997240

IUPAC(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C16H31N3O6/c1-11(17)16(24)18-5-3-4-8-25-10-14(22)15(23)13(21)9-19(7-6-18)12(2)20/h11,13-15,21-23H,3-10,17H2,1-2H3/t11-,13-,14+,15+/m0/s1
InChIKeyXICUGNMAPSOVFW-SPWCGHHHSA-N
MW361.44 g/mol
LogP-2.10
Rot. Bonds1

About (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one

(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one (PubChem CID 155997240) has the molecular formula C16H31N3O6 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
PubChem CID155997240
Molecular FormulaC16H31N3O6
Molecular Weight361.44 g/mol
Exact Mass361.22
IUPAC Name(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)N)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C16H31N3O6/c1-11(17)16(24)18-5-3-4-8-25-10-14(22)15(23)13(21)9-19(7-6-18)12(2)20/h11,13-15,21-23H,3-10,17H2,1-2H3/t11-,13-,14+,15+/m0/s1
InChIKeyXICUGNMAPSOVFW-SPWCGHHHSA-N
XLogP-2.10
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one with MolForge

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Related Compounds

(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
CID 171687729
(2R)-1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-3-methylbutan-1-one
CID 155997132
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998290
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-[4-[2-(methylamino)ethoxy]benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155997236
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
CID 155997127
1-[(11S,12R,13R)-6-[4-[2-(dimethylamino)ethoxy]benzoyl]-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155997238
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
CID 171687711
(2S)-2-amino-1-[(3R)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93086372
2-amino-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43503084
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one?
The IUPAC name of (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one (CID 155997240) is (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one.
What is the SMILES notation for (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one?
The canonical SMILES for (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one is CC(=O)N1CCN(C(=O)[C@H](C)N)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one?
The InChIKey is XICUGNMAPSOVFW-SPWCGHHHSA-N. The full InChI is InChI=1S/C16H31N3O6/c1-11(17)16(24)18-5-3-4-8-25-10-14(22)15(23)13(21)9-19(7-6-18)12(2)20/h11,13-15,21-23H,3-10,17H2,1-2H3/t11-,13-,14+,15+/m0/s1.
What are the key properties of (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one?
(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one has a molecular weight of 361.44 g/mol, XLogP of -2.10, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one is sourced from PubChem (CID 155997240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).