(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide

C8H17BrN2O — CID 139696005

IUPAC(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCBr
InChIInChI=1S/C8H17BrN2O/c1-6(2)7(10)8(12)11-5-3-4-9/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyTYTNKINIASVNCR-ZETCQYMHSA-N
MW237.14 g/mol
LogP0.87
Rot. Bonds5

About (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide

(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide (PubChem CID 139696005) has the molecular formula C8H17BrN2O and a molecular weight of 237.14 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
PubChem CID139696005
Molecular FormulaC8H17BrN2O
Molecular Weight237.14 g/mol
Exact Mass236.05
IUPAC Name(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCCBr
InChIInChI=1S/C8H17BrN2O/c1-6(2)7(10)8(12)11-5-3-4-9/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyTYTNKINIASVNCR-ZETCQYMHSA-N
XLogP0.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
(2S)-2-amino-N-butyl-3-methylbutan(15N)amide
CID 158456312
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871
(2S)-2-amino-N-(3-methoxypropyl)-3-methylbutanamide
CID 22690621
(2R)-2-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 79012909
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
N-(6-bromohexyl)-2,3-dimethylbutanamide
CID 107847756

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide (CID 139696005) is (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCCBr.
What is the InChIKey of (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide?
The InChIKey is TYTNKINIASVNCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17BrN2O/c1-6(2)7(10)8(12)11-5-3-4-9/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide?
(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide has a molecular weight of 237.14 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide is sourced from PubChem (CID 139696005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).