(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid

C24H28N2O5 — CID 18642142

IUPAC(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
SMILESN[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O5/c25-20(15-19(23(28)29)14-17-8-3-1-4-9-17)22(27)26-13-7-12-21(26)24(30)31-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16,25H2,(H,28,29)/t19?,20-,21-/m0/s1
InChIKeyFYLLCDRFPZHFIK-AKQSQHNNSA-N
MW424.50 g/mol
LogP2.38
Rot. Bonds9

About (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid

(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid (PubChem CID 18642142) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
PubChem CID18642142
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
SMILESN[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O5/c25-20(15-19(23(28)29)14-17-8-3-1-4-9-17)22(27)26-13-7-12-21(26)24(30)31-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16,25H2,(H,28,29)/t19?,20-,21-/m0/s1
InChIKeyFYLLCDRFPZHFIK-AKQSQHNNSA-N
XLogP2.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 54038054
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The IUPAC name of (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid (CID 18642142) is (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid is N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
The InChIKey is FYLLCDRFPZHFIK-AKQSQHNNSA-N. The full InChI is InChI=1S/C24H28N2O5/c25-20(15-19(23(28)29)14-17-8-3-1-4-9-17)22(27)26-13-7-12-21(26)24(30)31-16-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16,25H2,(H,28,29)/t19?,20-,21-/m0/s1.
What are the key properties of (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid?
(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid has a molecular weight of 424.50 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 18642142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).