(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H22N2O5 — CID 54428617

IUPAC(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-12(15(20)19-10-6-9-14(19)16(21)22)18(2)17(23)24-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyWFXKVFDYARBWEI-JSGCOSHPSA-N
MW334.37 g/mol
LogP1.72
Rot. Bonds5

About (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54428617) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54428617
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O5/c1-12(15(20)19-10-6-9-14(19)16(21)22)18(2)17(23)24-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,21,22)/t12-,14-/m0/s1
InChIKeyWFXKVFDYARBWEI-JSGCOSHPSA-N
XLogP1.72
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2R)-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51694121
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249573
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172866441
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 54428617) is (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WFXKVFDYARBWEI-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12(15(20)19-10-6-9-14(19)16(21)22)18(2)17(23)24-11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,21,22)/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54428617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).