(2S)-2-amino-5-phenylpentanethioic S-acid

C11H15NOS — CID 57090129

IUPAC(2S)-2-amino-5-phenylpentanethioic S-acid
SMILESN[C@@H](CCCc1ccccc1)C(=O)S
InChIInChI=1S/C11H15NOS/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyHODWDOPZGHGMFT-JTQLQIEISA-N
MW209.31 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-amino-5-phenylpentanethioic S-acid

(2S)-2-amino-5-phenylpentanethioic S-acid (PubChem CID 57090129) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is (2S)-2-amino-5-phenylpentanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-amino-5-phenylpentanethioic S-acid
PubChem CID57090129
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name(2S)-2-amino-5-phenylpentanethioic S-acid
SMILESN[C@@H](CCCc1ccccc1)C(=O)S
InChIInChI=1S/C11H15NOS/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1
InChIKeyHODWDOPZGHGMFT-JTQLQIEISA-N
XLogP1.79
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.79
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'}

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Related Compounds

2-amino-7-phenylheptanoic acid
CID 85132413
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
methyl 2-amino-6-phenylhexanoate
CID 76830671
3-hydroxy-6-phenylhexanethioic S-acid
CID 87597942
3-(aminomethyl)-6-phenylhexanethioic S-acid
CID 141082225
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2S)-2-amino-5-phenylpentane-1-thiol
CID 87877101
(2R)-2-amino-5-phenylpentan-1-ol
CID 20677771
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-phenylpentanethioic S-acid?
The IUPAC name of (2S)-2-amino-5-phenylpentanethioic S-acid (CID 57090129) is (2S)-2-amino-5-phenylpentanethioic S-acid.
What is the SMILES notation for (2S)-2-amino-5-phenylpentanethioic S-acid?
The canonical SMILES for (2S)-2-amino-5-phenylpentanethioic S-acid is N[C@@H](CCCc1ccccc1)C(=O)S.
What is the InChIKey of (2S)-2-amino-5-phenylpentanethioic S-acid?
The InChIKey is HODWDOPZGHGMFT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NOS/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-5-phenylpentanethioic S-acid?
(2S)-2-amino-5-phenylpentanethioic S-acid has a molecular weight of 209.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-phenylpentanethioic S-acid is sourced from PubChem (CID 57090129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).