(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride

C19H24ClNO2S — CID 134282347

IUPAC(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCc1ccc(C(Sc2ccccc2)C(C)N[C@@H](C)C(=O)O)cc1.Cl
InChIInChI=1S/C19H23NO2S.ClH/c1-13-9-11-16(12-10-13)18(14(2)20-15(3)19(21)22)23-17-7-5-4-6-8-17;/h4-12,14-15,18,20H,1-3H3,(H,21,22);1H/t14?,15-,18?;/m0./s1
InChIKeyCKJRMXRNIIIRDH-FURYCMNDSA-N
MW365.93 g/mol
LogP4.70
Rot. Bonds7

About (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride

(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride (PubChem CID 134282347) has the molecular formula C19H24ClNO2S and a molecular weight of 365.93 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride
PubChem CID134282347
Molecular FormulaC19H24ClNO2S
Molecular Weight365.93 g/mol
Exact Mass365.12
IUPAC Name(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride
SMILESCc1ccc(C(Sc2ccccc2)C(C)N[C@@H](C)C(=O)O)cc1.Cl
InChIInChI=1S/C19H23NO2S.ClH/c1-13-9-11-16(12-10-13)18(14(2)20-15(3)19(21)22)23-17-7-5-4-6-8-17;/h4-12,14-15,18,20H,1-3H3,(H,21,22);1H/t14?,15-,18?;/m0./s1
InChIKeyCKJRMXRNIIIRDH-FURYCMNDSA-N
XLogP4.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
3-[(R)-(4-methylphenyl)sulfanyl-phenylmethyl]pentane-2,4-dione
CID 784681
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
1-(4-methylphenyl)sulfanyl-1-phenylpropan-2-amine
CID 55017283
(2S,3R)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
(2R)-2-(4-methylphenyl)sulfanyl-N-(2-phenylsulfanylethyl)propanamide
CID 9483097
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547
2-methylpropanoic acid;1,4-xylene
CID 142846820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride (CID 134282347) is (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride is Cc1ccc(C(Sc2ccccc2)C(C)N[C@@H](C)C(=O)O)cc1.Cl.
What is the InChIKey of (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride?
The InChIKey is CKJRMXRNIIIRDH-FURYCMNDSA-N. The full InChI is InChI=1S/C19H23NO2S.ClH/c1-13-9-11-16(12-10-13)18(14(2)20-15(3)19(21)22)23-17-7-5-4-6-8-17;/h4-12,14-15,18,20H,1-3H3,(H,21,22);1H/t14?,15-,18?;/m0./s1.
What are the key properties of (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride?
(2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride has a molecular weight of 365.93 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methylphenyl)-1-phenylsulfanylpropan-2-yl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 134282347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).