(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide

C9H12BrN3O3 — CID 165430634

IUPAC(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
InChIInChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyJMTFRQZEUVQLRL-ZETCQYMHSA-N
MW290.12 g/mol
LogP-1.16
Rot. Bonds5

About (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide

(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide (PubChem CID 165430634) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide
PubChem CID165430634
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr
InChIInChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1
InChIKeyJMTFRQZEUVQLRL-ZETCQYMHSA-N
XLogP-1.16
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide?
The IUPAC name of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide (CID 165430634) is (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)NCC#CBr.
What is the InChIKey of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide?
The InChIKey is JMTFRQZEUVQLRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-6(14)13-7(5-8(11)15)9(16)12-4-2-3-10/h7H,4-5H2,1H3,(H2,11,15)(H,12,16)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide?
(2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide has a molecular weight of 290.12 g/mol, XLogP of -1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(3-bromoprop-2-ynyl)butanediamide is sourced from PubChem (CID 165430634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).