(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride

C18H23ClN2O3S — CID 119298693

IUPAC(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cccc(Oc2ccc(NC(=O)[C@@H](N)CCSC)cc2)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-22-15-4-3-5-16(12-15)23-14-8-6-13(7-9-14)20-18(21)17(19)10-11-24-2;/h3-9,12,17H,10-11,19H2,1-2H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyTYTKKNTYBTURBG-LMOVPXPDSA-N
MW382.91 g/mol
LogP3.93
Rot. Bonds8

About (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119298693) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119298693
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cccc(Oc2ccc(NC(=O)[C@@H](N)CCSC)cc2)c1.Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-22-15-4-3-5-16(12-15)23-14-8-6-13(7-9-14)20-18(21)17(19)10-11-24-2;/h3-9,12,17H,10-11,19H2,1-2H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyTYTKKNTYBTURBG-LMOVPXPDSA-N
XLogP3.93
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
methyl 3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenoxy]propanoate;hydrochloride
CID 119311109
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
(2S)-2-amino-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119319638
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119298693) is (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride is COc1cccc(Oc2ccc(NC(=O)[C@@H](N)CCSC)cc2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is TYTKKNTYBTURBG-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-22-15-4-3-5-16(12-15)23-14-8-6-13(7-9-14)20-18(21)17(19)10-11-24-2;/h3-9,12,17H,10-11,19H2,1-2H3,(H,20,21);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(3-methoxyphenoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119298693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).