2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid

C14H19NO5S2 — CID 15120658

IUPAC2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
SMILESCC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C14H19NO5S2/c1-11(16)21-10-13(9-12-5-3-2-4-6-12)14(17)15-7-8-22(18,19)20/h2-6,13H,7-10H2,1H3,(H,15,17)(H,18,19,20)/t13-/m1/s1
InChIKeyFGLKGCBBBIQSEO-CYBMUJFWSA-N
MW345.44 g/mol
LogP1.13
Rot. Bonds8

About 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid (PubChem CID 15120658) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
PubChem CID15120658
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
SMILESCC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C14H19NO5S2/c1-11(16)21-10-13(9-12-5-3-2-4-6-12)14(17)15-7-8-22(18,19)20/h2-6,13H,7-10H2,1H3,(H,15,17)(H,18,19,20)/t13-/m1/s1
InChIKeyFGLKGCBBBIQSEO-CYBMUJFWSA-N
XLogP1.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
CID 15120760
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid (CID 15120658) is 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid is CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid?
The InChIKey is FGLKGCBBBIQSEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-11(16)21-10-13(9-12-5-3-2-4-6-12)14(17)15-7-8-22(18,19)20/h2-6,13H,7-10H2,1H3,(H,15,17)(H,18,19,20)/t13-/m1/s1.
What are the key properties of 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid has a molecular weight of 345.44 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 15120658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).