(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid

C17H24N2O7S — CID 123266377

IUPAC(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)OC[C@H](CN1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O7S/c1-27(23,24)26-12-14(10-19-9-5-8-15(19)16(20)21)18-17(22)25-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,22)(H,20,21)/t14-,15-/m0/s1
InChIKeyWEHJTPZSHOEPSQ-GJZGRUSLSA-N
MW400.45 g/mol
LogP0.81
Rot. Bonds9

About (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 123266377) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
PubChem CID123266377
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)OC[C@H](CN1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O7S/c1-27(23,24)26-12-14(10-19-9-5-8-15(19)16(20)21)18-17(22)25-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,22)(H,20,21)/t14-,15-/m0/s1
InChIKeyWEHJTPZSHOEPSQ-GJZGRUSLSA-N
XLogP0.81
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid (CID 123266377) is (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)OC[C@H](CN1CCC[C@H]1C(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WEHJTPZSHOEPSQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-27(23,24)26-12-14(10-19-9-5-8-15(19)16(20)21)18-17(22)25-11-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,18,22)(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123266377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).