(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide

C15H21BrN2OS — CID 119325122

IUPAC(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C15H21BrN2OS/c1-20-8-5-13(17)14(19)18-10-15(6-7-15)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10,17H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyHZYKHPHXLTUASE-ZDUSSCGKSA-N
MW357.32 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide (PubChem CID 119325122) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
PubChem CID119325122
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C15H21BrN2OS/c1-20-8-5-13(17)14(19)18-10-15(6-7-15)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10,17H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyHZYKHPHXLTUASE-ZDUSSCGKSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[1-(3-methylphenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119315991
(2S)-2-amino-N-[[1-(4-bromophenyl)cyclopentyl]methyl]-4-methylsulfanylbutanamide
CID 119331509
(2S)-2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119293591
2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-phenylacetamide
CID 119325130
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56805862
2-amino-N-[(1-phenylcyclopropyl)methyl]pentanamide;hydrochloride
CID 119276377
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
3-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119951552
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 75438328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide (CID 119325122) is (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is HZYKHPHXLTUASE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-20-8-5-13(17)14(19)18-10-15(6-7-15)11-3-2-4-12(16)9-11/h2-4,9,13H,5-8,10,17H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 357.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119325122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).