(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide

C10H15BrN2O2 — CID 165430643

IUPAC(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NCC#CBr)C(C)C
InChIInChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1
InChIKeyCJJHABIKNVXMKJ-SECBINFHSA-N
MW275.15 g/mol
LogP0.62
Rot. Bonds4

About (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide

(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide (PubChem CID 165430643) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide
PubChem CID165430643
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NCC#CBr)C(C)C
InChIInChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1
InChIKeyCJJHABIKNVXMKJ-SECBINFHSA-N
XLogP0.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide (CID 165430643) is (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide is CC(=O)N[C@@H](C(=O)NCC#CBr)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide?
The InChIKey is CJJHABIKNVXMKJ-SECBINFHSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide?
(2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide has a molecular weight of 275.15 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylbutanamide is sourced from PubChem (CID 165430643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).