2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene

C15H21NO4S — CID 69031048

IUPAC2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
SMILESC=CCS(=O)(=O)CC=C.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-5-9(7,8)6-4-2/h1-5,8H,6,10H2,(H,11,12);3-4H,1-2,5-6H2
InChIKeyFINHQOMJVPSOTK-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.41
Rot. Bonds7

About 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene

2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene (PubChem CID 69031048) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene.

Molecular Properties

Compound Name2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
PubChem CID69031048
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
SMILESC=CCS(=O)(=O)CC=C.NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C6H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-5-9(7,8)6-4-2/h1-5,8H,6,10H2,(H,11,12);3-4H,1-2,5-6H2
InChIKeyFINHQOMJVPSOTK-UHFFFAOYSA-N
XLogP1.41
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
CID 70476310
CID 70476310
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene?
The IUPAC name of 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene (CID 69031048) is 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene.
What is the SMILES notation for 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene?
The canonical SMILES for 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene is C=CCS(=O)(=O)CC=C.NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene?
The InChIKey is FINHQOMJVPSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H10O2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-5-9(7,8)6-4-2/h1-5,8H,6,10H2,(H,11,12);3-4H,1-2,5-6H2.
What are the key properties of 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene?
2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene has a molecular weight of 311.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene is sourced from PubChem (CID 69031048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).