(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride

C10H16ClNO2S — CID 121216127

IUPAC(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
SMILESC[C@@H](c1ccccc1)[C@@H](N)C(=O)S.Cl.O
InChIInChI=1S/C10H13NOS.ClH.H2O/c1-7(9(11)10(12)13)8-5-3-2-4-6-8;;/h2-7,9H,11H2,1H3,(H,12,13);1H;1H2/t7-,9+;;/m0../s1
InChIKeyZFFJUYGWJVSRSF-CJGWJYNLSA-N
MW249.76 g/mol
LogP1.17
Rot. Bonds3

About (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride

(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride (PubChem CID 121216127) has the molecular formula C10H16ClNO2S and a molecular weight of 249.76 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
PubChem CID121216127
Molecular FormulaC10H16ClNO2S
Molecular Weight249.76 g/mol
Exact Mass249.06
IUPAC Name(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
SMILESC[C@@H](c1ccccc1)[C@@H](N)C(=O)S.Cl.O
InChIInChI=1S/C10H13NOS.ClH.H2O/c1-7(9(11)10(12)13)8-5-3-2-4-6-8;;/h2-7,9H,11H2,1H3,(H,12,13);1H;1H2/t7-,9+;;/m0../s1
InChIKeyZFFJUYGWJVSRSF-CJGWJYNLSA-N
XLogP1.17
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.76
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-methyl-3-phenylbutanamide
CID 70068325
bis(carbamothioic S-acid);cumene
CID 87644989
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
2-methyl-3-phenylbutanoic acid
CID 29759
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
2-phenylpropanebis(thioic S-acid)
CID 146504677
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
3-amino-4-phenyl-4-sulfanylbutan-2-one
CID 159734825

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride?
The IUPAC name of (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride (CID 121216127) is (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride.
What is the SMILES notation for (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride?
The canonical SMILES for (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride is C[C@@H](c1ccccc1)[C@@H](N)C(=O)S.Cl.O.
What is the InChIKey of (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride?
The InChIKey is ZFFJUYGWJVSRSF-CJGWJYNLSA-N. The full InChI is InChI=1S/C10H13NOS.ClH.H2O/c1-7(9(11)10(12)13)8-5-3-2-4-6-8;;/h2-7,9H,11H2,1H3,(H,12,13);1H;1H2/t7-,9+;;/m0../s1.
What are the key properties of (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride?
(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride has a molecular weight of 249.76 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride is sourced from PubChem (CID 121216127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).