(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide

C11H17BrN2O2 — CID 165430628

IUPAC(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr
InChIInChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1
InChIKeyRXUWJGHXIHPACB-WPRPVWTQSA-N
MW289.17 g/mol
LogP1.01
Rot. Bonds5

About (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide

(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide (PubChem CID 165430628) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide
PubChem CID165430628
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr
InChIInChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1
InChIKeyRXUWJGHXIHPACB-WPRPVWTQSA-N
XLogP1.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-(1,1-dioxothietan-3-yl)oxybutanamide
CID 154704455
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
(2S,3S)-2-acetamido-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methylpentanamide
CID 71558799
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
(2R)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 175709227
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide (CID 165430628) is (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr.
What is the InChIKey of (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide?
The InChIKey is RXUWJGHXIHPACB-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide?
(2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide has a molecular weight of 289.17 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-(3-bromoprop-2-ynyl)-3-methylpentanamide is sourced from PubChem (CID 165430628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).