(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

C17H27ClN2O2S — CID 119339476

IUPAC(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccc(C)cc1OCC1CC1.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-12-3-6-14(16(9-12)21-11-13-4-5-13)10-19-17(20)15(18)7-8-22-2;/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyOPBUVXAKTRKCIF-RSAXXLAASA-N
MW358.94 g/mol
LogP2.90
Rot. Bonds9

About (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119339476) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119339476
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Name(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccc(C)cc1OCC1CC1.Cl
InChIInChI=1S/C17H26N2O2S.ClH/c1-12-3-6-14(16(9-12)21-11-13-4-5-13)10-19-17(20)15(18)7-8-22-2;/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1
InChIKeyOPBUVXAKTRKCIF-RSAXXLAASA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
CID 119957687
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-phenylpropanamide
CID 119339475
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
4-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-methoxybutanamide
CID 120593809
3-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]benzamide
CID 119811442
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea
CID 97055333
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
(2S)-2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-4-methylpentanamide
CID 119811330
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119339476) is (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1ccc(C)cc1OCC1CC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is OPBUVXAKTRKCIF-RSAXXLAASA-N. The full InChI is InChI=1S/C17H26N2O2S.ClH/c1-12-3-6-14(16(9-12)21-11-13-4-5-13)10-19-17(20)15(18)7-8-22-2;/h3,6,9,13,15H,4-5,7-8,10-11,18H2,1-2H3,(H,19,20);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).