2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid

C22H24N2O5 — CID 125153610

IUPAC2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-14-3-5-15(6-4-14)13-24-18(8-10-20(24)25)21(26)23-12-16-7-9-19(29-2)17(11-16)22(27)28/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,23,26)(H,27,28)/t18-/m0/s1
InChIKeyVMOLANSPNMSJQR-SFHVURJKSA-N
MW396.44 g/mol
LogP2.51
Rot. Bonds7

About 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid

2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 125153610) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID125153610
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C22H24N2O5/c1-14-3-5-15(6-4-14)13-24-18(8-10-20(24)25)21(26)23-12-16-7-9-19(29-2)17(11-16)22(27)28/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,23,26)(H,27,28)/t18-/m0/s1
InChIKeyVMOLANSPNMSJQR-SFHVURJKSA-N
XLogP2.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
4-[2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 119168765
N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023926
2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698405
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
(2S)-1-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 7101882
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
2-methyl-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-phenylpropanoic acid
CID 120701154
N-[(3-bromophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023921
1-methyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110687248

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid (CID 125153610) is 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid is COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccc(C)cc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VMOLANSPNMSJQR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-3-5-15(6-4-14)13-24-18(8-10-20(24)25)21(26)23-12-16-7-9-19(29-2)17(11-16)22(27)28/h3-7,9,11,18H,8,10,12-13H2,1-2H3,(H,23,26)(H,27,28)/t18-/m0/s1.
What are the key properties of 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125153610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).