methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride

C28H33ClN4O5S2 — CID 159708622

IUPACmethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NCc1cscn1.Cl.O=Cc1cscn1
InChIInChI=1S/C14H16N2O2S.C10H13NO2.C4H3NOS.ClH/c1-18-14(17)13(7-11-5-3-2-4-6-11)15-8-12-9-19-10-16-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8;6-1-4-2-7-3-5-4;/h2-6,9-10,13,15H,7-8H2,1H3;2-6,9H,7,11H2,1H3;1-3H;1H/t13-;9-;;/m00../s1
InChIKeySBUYJHZZLJQQEO-MNUGGERSSA-N
MW605.18 g/mol
LogP4.12
Rot. Bonds10

About methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride

methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride (PubChem CID 159708622) has the molecular formula C28H33ClN4O5S2 and a molecular weight of 605.18 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride
PubChem CID159708622
Molecular FormulaC28H33ClN4O5S2
Molecular Weight605.18 g/mol
Exact Mass604.16
IUPAC Namemethyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NCc1cscn1.Cl.O=Cc1cscn1
InChIInChI=1S/C14H16N2O2S.C10H13NO2.C4H3NOS.ClH/c1-18-14(17)13(7-11-5-3-2-4-6-11)15-8-12-9-19-10-16-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8;6-1-4-2-7-3-5-4;/h2-6,9-10,13,15H,7-8H2,1H3;2-6,9H,7,11H2,1H3;1-3H;1H/t13-;9-;;/m00../s1
InChIKeySBUYJHZZLJQQEO-MNUGGERSSA-N
XLogP4.12
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride (CID 159708622) is methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride is COC(=O)[C@@H](N)Cc1ccccc1.COC(=O)[C@H](Cc1ccccc1)NCc1cscn1.Cl.O=Cc1cscn1.
What is the InChIKey of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride?
The InChIKey is SBUYJHZZLJQQEO-MNUGGERSSA-N. The full InChI is InChI=1S/C14H16N2O2S.C10H13NO2.C4H3NOS.ClH/c1-18-14(17)13(7-11-5-3-2-4-6-11)15-8-12-9-19-10-16-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8;6-1-4-2-7-3-5-4;/h2-6,9-10,13,15H,7-8H2,1H3;2-6,9H,7,11H2,1H3;1-3H;1H/t13-;9-;;/m00../s1.
What are the key properties of methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride?
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride has a molecular weight of 605.18 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoate;1,3-thiazole-4-carbaldehyde;hydrochloride is sourced from PubChem (CID 159708622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).