(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide

C12H17BrN2O5S — CID 154704455

IUPAC(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide
SMILESCC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O5S/c1-8(20-10-6-21(18,19)7-10)11(15-9(2)16)12(17)14-5-3-4-13/h8,10-11H,5-7H2,1-2H3,(H,14,17)(H,15,16)/t8-,11+/m1/s1
InChIKeyLNEIXIRZGJOMMJ-KCJUWKMLSA-N
MW381.25 g/mol
LogP-0.83
Rot. Bonds6

About (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide

(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide (PubChem CID 154704455) has the molecular formula C12H17BrN2O5S and a molecular weight of 381.25 g/mol. Its IUPAC name is (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide
PubChem CID154704455
Molecular FormulaC12H17BrN2O5S
Molecular Weight381.25 g/mol
Exact Mass380.00
IUPAC Name(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide
SMILESCC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O5S/c1-8(20-10-6-21(18,19)7-10)11(15-9(2)16)12(17)14-5-3-4-13/h8,10-11H,5-7H2,1-2H3,(H,14,17)(H,15,16)/t8-,11+/m1/s1
InChIKeyLNEIXIRZGJOMMJ-KCJUWKMLSA-N
XLogP-0.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide?
The IUPAC name of (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide (CID 154704455) is (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide.
What is the SMILES notation for (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide?
The canonical SMILES for (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide is CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1.
What is the InChIKey of (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide?
The InChIKey is LNEIXIRZGJOMMJ-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H17BrN2O5S/c1-8(20-10-6-21(18,19)7-10)11(15-9(2)16)12(17)14-5-3-4-13/h8,10-11H,5-7H2,1-2H3,(H,14,17)(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide?
(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide has a molecular weight of 381.25 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide is sourced from PubChem (CID 154704455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).