(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride

C17H29ClN2OS — CID 119322592

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C17H28N2OS.ClH/c1-13(2)15-8-6-14(7-9-15)5-4-11-19-17(20)16(18)10-12-21-3;/h6-9,13,16H,4-5,10-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyYVXZKAKGRSICLW-NTISSMGPSA-N
MW344.95 g/mol
LogP3.36
Rot. Bonds9

About (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride (PubChem CID 119322592) has the molecular formula C17H29ClN2OS and a molecular weight of 344.95 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
PubChem CID119322592
Molecular FormulaC17H29ClN2OS
Molecular Weight344.95 g/mol
Exact Mass344.17
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCCc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C17H28N2OS.ClH/c1-13(2)15-8-6-14(7-9-15)5-4-11-19-17(20)16(18)10-12-21-3;/h6-9,13,16H,4-5,10-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyYVXZKAKGRSICLW-NTISSMGPSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.95
LogP ≤ 53.36
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

(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
2-amino-N-[3-(4-propan-2-ylphenyl)propyl]acetamide;hydrochloride
CID 119322588
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
2-methyl-3-(methylamino)-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119781866
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
3-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119322586
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride (CID 119322592) is (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)NCCCc1ccc(C(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride?
The InChIKey is YVXZKAKGRSICLW-NTISSMGPSA-N. The full InChI is InChI=1S/C17H28N2OS.ClH/c1-13(2)15-8-6-14(7-9-15)5-4-11-19-17(20)16(18)10-12-21-3;/h6-9,13,16H,4-5,10-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride has a molecular weight of 344.95 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride is sourced from PubChem (CID 119322592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).