(2S)-2-(benzylamino)-3-methylbutanethioic S-acid

C12H17NOS — CID 102042242

IUPAC(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
SMILESCC(C)[C@H](NCc1ccccc1)C(=O)S
InChIInChI=1S/C12H17NOS/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyOIEIFVNCCGLZMD-NSHDSACASA-N
MW223.34 g/mol
LogP2.26
Rot. Bonds5

About (2S)-2-(benzylamino)-3-methylbutanethioic S-acid

(2S)-2-(benzylamino)-3-methylbutanethioic S-acid (PubChem CID 102042242) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-methylbutanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
PubChem CID102042242
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
SMILESCC(C)[C@H](NCc1ccccc1)C(=O)S
InChIInChI=1S/C12H17NOS/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyOIEIFVNCCGLZMD-NSHDSACASA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.26
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

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide
CID 11821958
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-methylbutanethioic S-acid?
The IUPAC name of (2S)-2-(benzylamino)-3-methylbutanethioic S-acid (CID 102042242) is (2S)-2-(benzylamino)-3-methylbutanethioic S-acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-methylbutanethioic S-acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-methylbutanethioic S-acid is CC(C)[C@H](NCc1ccccc1)C(=O)S.
What is the InChIKey of (2S)-2-(benzylamino)-3-methylbutanethioic S-acid?
The InChIKey is OIEIFVNCCGLZMD-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NOS/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-methylbutanethioic S-acid?
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid has a molecular weight of 223.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-methylbutanethioic S-acid is sourced from PubChem (CID 102042242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).