(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

C23H26N2O4 — CID 124697374

IUPAC(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)NC[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-16-7-9-18(10-8-16)15-25-20(11-12-21(25)26)22(27)24-14-19(23(28)29)13-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyMMTHMLLIMQQASP-PMACEKPBSA-N
MW394.47 g/mol
LogP2.55
Rot. Bonds8

About (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 124697374) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID124697374
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)NC[C@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H26N2O4/c1-16-7-9-18(10-8-16)15-25-20(11-12-21(25)26)22(27)24-14-19(23(28)29)13-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1
InChIKeyMMTHMLLIMQQASP-PMACEKPBSA-N
XLogP2.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

1-benzyl-N-(2-methyl-3-phenylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110608606
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
2-methyl-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-phenylpropanoic acid
CID 120701154
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
4-[2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 119168765
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
ethyl 3-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 66644659
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876
1-benzyl-5-oxo-N-(3-phenylbutyl)pyrrolidine-2-carboxamide
CID 110410559
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (CID 124697374) is (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NC[C@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is MMTHMLLIMQQASP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-7-9-18(10-8-16)15-25-20(11-12-21(25)26)22(27)24-14-19(23(28)29)13-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,24,27)(H,28,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 124697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).