(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide

C7H17BrN2OS — CID 3078314

IUPAC(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide
SMILESBr.CC(C)[C@H](N)C(=O)NCCS
InChIInChI=1S/C7H16N2OS.BrH/c1-5(2)6(8)7(10)9-3-4-11;/h5-6,11H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1
InChIKeyPTXTVQJDZLTZLX-RGMNGODLSA-N
MW257.20 g/mol
LogP0.59
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide

(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide (PubChem CID 3078314) has the molecular formula C7H17BrN2OS and a molecular weight of 257.20 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide
PubChem CID3078314
Molecular FormulaC7H17BrN2OS
Molecular Weight257.20 g/mol
Exact Mass256.02
IUPAC Name(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide
SMILESBr.CC(C)[C@H](N)C(=O)NCCS
InChIInChI=1S/C7H16N2OS.BrH/c1-5(2)6(8)7(10)9-3-4-11;/h5-6,11H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1
InChIKeyPTXTVQJDZLTZLX-RGMNGODLSA-N
XLogP0.59
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide (CID 3078314) is (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide is Br.CC(C)[C@H](N)C(=O)NCCS.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide?
The InChIKey is PTXTVQJDZLTZLX-RGMNGODLSA-N. The full InChI is InChI=1S/C7H16N2OS.BrH/c1-5(2)6(8)7(10)9-3-4-11;/h5-6,11H,3-4,8H2,1-2H3,(H,9,10);1H/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide?
(2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide has a molecular weight of 257.20 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(2-sulfanylethyl)butanamide;hydrobromide is sourced from PubChem (CID 3078314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).