(2S,3R)-2-amino-3-phenylbutanethioic S-acid

C10H13NOS — CID 172636051

IUPAC(2S,3R)-2-amino-3-phenylbutanethioic S-acid
SMILESC[C@H](c1ccccc1)[C@H](N)C(=O)S
InChIInChI=1S/C10H13NOS/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyAETFNIDADRXKEU-APPZFPTMSA-N
MW195.29 g/mol
LogP1.57
Rot. Bonds3

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

(2S,3R)-2-amino-3-phenylbutanethioic S-acid (PubChem CID 172636051) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-phenylbutanethioic S-acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-phenylbutanethioic S-acid
PubChem CID172636051
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name(2S,3R)-2-amino-3-phenylbutanethioic S-acid
SMILESC[C@H](c1ccccc1)[C@H](N)C(=O)S
InChIInChI=1S/C10H13NOS/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyAETFNIDADRXKEU-APPZFPTMSA-N
XLogP1.57
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.57
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 (2S,3R)-2-amino-3-phenylbutanethioic S-acid 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-Phenylbutanamide
CID 7011
Phenylalanine amide
CID 445694
2-Amino-3-phenylpropanamide
CID 194097
2-Phenylpropionamide, (RS)-
CID 223465
Phenylalanine amide hydrochloride
CID 11953719
3-Amino-4-phenyl-2-butanone
CID 409315
(2R)-2-amino-3-phenylpropanamide
CID 7000171
(2R)-2-phenylpropanamide
CID 12399234
Homophenylalaninylmethane
CID 46937105
3-Nonanone, 2-amino-1-phenyl-, hydrochloride, (+-)-
CID 3073893
4-Amino-3-phenylbutanimidic acid
CID 59486
2-Phenylbutyramide, (+)-
CID 6544471

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-phenylbutanethioic S-acid?
The IUPAC name of (2S,3R)-2-amino-3-phenylbutanethioic S-acid (CID 172636051) is (2S,3R)-2-amino-3-phenylbutanethioic S-acid.
What is the SMILES notation for (2S,3R)-2-amino-3-phenylbutanethioic S-acid?
The canonical SMILES for (2S,3R)-2-amino-3-phenylbutanethioic S-acid is C[C@H](c1ccccc1)[C@H](N)C(=O)S.
What is the InChIKey of (2S,3R)-2-amino-3-phenylbutanethioic S-acid?
The InChIKey is AETFNIDADRXKEU-APPZFPTMSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-phenylbutanethioic S-acid?
(2S,3R)-2-amino-3-phenylbutanethioic S-acid has a molecular weight of 195.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-phenylbutanethioic S-acid is sourced from PubChem (CID 172636051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).