(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid

C12H17NO2S — CID 67703263

IUPAC(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
SMILESCCSCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-2-16-9-13-11(12(14)15)8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyNLJDJIOQQAHICV-NSHDSACASA-N
MW239.34 g/mol
LogP1.98
Rot. Bonds7

About (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid

(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid (PubChem CID 67703263) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
PubChem CID67703263
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
SMILESCCSCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-2-16-9-13-11(12(14)15)8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyNLJDJIOQQAHICV-NSHDSACASA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
CID 122037855
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-3-phenyl-2-(2-phenylbutylamino)propanoic acid
CID 122037987
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid (CID 67703263) is (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid is CCSCN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid?
The InChIKey is NLJDJIOQQAHICV-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-16-9-13-11(12(14)15)8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid?
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 67703263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).