2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate

C12H16NO4S2- — CID 91928799

IUPAC2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1
InChIInChI=1S/C12H17NO4S2/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17)/p-1/t11-/m0/s1
InChIKeyBBZZLTVAUKZPJI-NSHDSACASA-M
MW302.40 g/mol
LogP0.44
Rot. Bonds7

About 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate

2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate (PubChem CID 91928799) has the molecular formula C12H16NO4S2- and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
PubChem CID91928799
Molecular FormulaC12H16NO4S2-
Molecular Weight302.40 g/mol
Exact Mass302.05
IUPAC Name2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1
InChIInChI=1S/C12H17NO4S2/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17)/p-1/t11-/m0/s1
InChIKeyBBZZLTVAUKZPJI-NSHDSACASA-M
XLogP0.44
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate 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

sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 23701625
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[(2-phenylacetyl)amino]ethanesulfonate
CID 2179692
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
2-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 106335596
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
(2R)-2-benzyl-N-(3,3-dimethylbutyl)-4,4-dimethylpentanamide
CID 167585610
2-[[2-[(4-phenoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]acetic acid
CID 22102408
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate (CID 91928799) is 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate is O=C(NCCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1.
What is the InChIKey of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate?
The InChIKey is BBZZLTVAUKZPJI-NSHDSACASA-M. The full InChI is InChI=1S/C12H17NO4S2/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17)/p-1/t11-/m0/s1.
What are the key properties of 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate?
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate has a molecular weight of 302.40 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate is sourced from PubChem (CID 91928799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).