2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid

C20H21NO6S — CID 10787345

IUPAC2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO6S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)21-18(19(22)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,24)(H,22,23)/b17-12+
InChIKeyQWNKLPCWYJOGOA-SFQUDFHCSA-N
MW403.46 g/mol
LogP2.49
Rot. Bonds8

About 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid

2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid (PubChem CID 10787345) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid
PubChem CID10787345
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO6S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)21-18(19(22)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,24)(H,22,23)/b17-12+
InChIKeyQWNKLPCWYJOGOA-SFQUDFHCSA-N
XLogP2.49
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate
CID 10835114
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 56612377
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67333957
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid (CID 10787345) is 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid is CS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid?
The InChIKey is QWNKLPCWYJOGOA-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)21-18(19(22)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,24)(H,22,23)/b17-12+.
What are the key properties of 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid?
2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid has a molecular weight of 403.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10787345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).