(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

C21H22N2O5 — CID 126679483

IUPAC(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-19(23-13-7-12-17(23)20(25)26)18(16-10-5-2-6-11-16)22-21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYFXQJBQSYKCQDW-ROUUACIJSA-N
MW382.42 g/mol
LogP2.73
Rot. Bonds6

About (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 126679483) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID126679483
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-19(23-13-7-12-17(23)20(25)26)18(16-10-5-2-6-11-16)22-21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1
InChIKeyYFXQJBQSYKCQDW-ROUUACIJSA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 54322299
1-(2-benzamido-2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 22665693
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 126679483) is (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YFXQJBQSYKCQDW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(23-13-7-12-17(23)20(25)26)18(16-10-5-2-6-11-16)22-21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,27)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126679483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).