1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C23H28N2O7S — CID 67333957

IUPAC1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC=CS(C)(=O)=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O5.C3H6O2S/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15;1-3-6(2,4)5/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25);3H,1H2,2H3/t14-,17-;/m0./s1
InChIKeyHXKDDAHTIPKMAW-RVXRQPKJSA-N
MW476.55 g/mol
LogP2.29
Rot. Bonds9

About 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 67333957) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID67333957
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC=CS(C)(=O)=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O5.C3H6O2S/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15;1-3-6(2,4)5/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25);3H,1H2,2H3/t14-,17-;/m0./s1
InChIKeyHXKDDAHTIPKMAW-RVXRQPKJSA-N
XLogP2.29
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
(2S)-2-[[(2S)-5-oxo-5-phenylmethoxy-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 44890669
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
CID 102405238
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid;1-methylsulfonylethene
CID 67334740
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 67333957) is 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is C=CS(C)(=O)=O.C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is HXKDDAHTIPKMAW-RVXRQPKJSA-N. The full InChI is InChI=1S/C20H22N2O5.C3H6O2S/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15;1-3-6(2,4)5/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25);3H,1H2,2H3/t14-,17-;/m0./s1.
What are the key properties of 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 476.55 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 67333957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).