ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid

C15H25NO4S — CID 142978331

IUPACethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESC=C(O)[C@H](Cc1ccccc1)NCCCS(=O)(=O)O.CC
InChIInChI=1S/C13H19NO4S.C2H6/c1-11(15)13(10-12-6-3-2-4-7-12)14-8-5-9-19(16,17)18;1-2/h2-4,6-7,13-15H,1,5,8-10H2,(H,16,17,18);1-2H3/t13-;/m0./s1
InChIKeyRLJOAUGDIXUXIV-ZOWNYOTGSA-N
MW315.44 g/mol
LogP2.56
Rot. Bonds8

About ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid

ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid (PubChem CID 142978331) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Nameethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
PubChem CID142978331
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Nameethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESC=C(O)[C@H](Cc1ccccc1)NCCCS(=O)(=O)O.CC
InChIInChI=1S/C13H19NO4S.C2H6/c1-11(15)13(10-12-6-3-2-4-7-12)14-8-5-9-19(16,17)18;1-2/h2-4,6-7,13-15H,1,5,8-10H2,(H,16,17,18);1-2H3/t13-;/m0./s1
InChIKeyRLJOAUGDIXUXIV-ZOWNYOTGSA-N
XLogP2.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
CID 87150595
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
2-(3-methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818
3-methyl-1-phenyl-N-propylbut-3-en-2-amine
CID 79191049
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid (CID 142978331) is ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid is C=C(O)[C@H](Cc1ccccc1)NCCCS(=O)(=O)O.CC.
What is the InChIKey of ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is RLJOAUGDIXUXIV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H19NO4S.C2H6/c1-11(15)13(10-12-6-3-2-4-7-12)14-8-5-9-19(16,17)18;1-2/h2-4,6-7,13-15H,1,5,8-10H2,(H,16,17,18);1-2H3/t13-;/m0./s1.
What are the key properties of ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid?
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 315.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 142978331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).