N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide

C13H19BrN2OS — CID 120507567

IUPACN-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
SMILESC[C@@H](CN)NC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2OS/c1-10(9-15)16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyWZPOHPVPWQQPED-JTQLQIEISA-N
MW331.28 g/mol
LogP2.78
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide

N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide (PubChem CID 120507567) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
PubChem CID120507567
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
SMILESC[C@@H](CN)NC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2OS/c1-10(9-15)16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyWZPOHPVPWQQPED-JTQLQIEISA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119496503
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680
N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide
CID 119617931
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119609120
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
6-amino-N-[(1R)-1-(4-bromophenyl)ethyl]hexanamide
CID 81359837
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide (CID 120507567) is N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide is C[C@@H](CN)NC(=O)CCCSc1ccc(Br)cc1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide?
The InChIKey is WZPOHPVPWQQPED-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-10(9-15)16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9,15H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide?
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide has a molecular weight of 331.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide is sourced from PubChem (CID 120507567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).