(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

C20H28N2O5 — CID 68538651

IUPAC(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C20H28N2O5/c1-12-13(8-6-10-15(12)27-5)17(23)21-16(20(2,3)4)18(24)22-11-7-9-14(22)19(25)26/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,21,23)(H,25,26)/t14-,16+/m0/s1
InChIKeyFVFWIISZXFJFQM-GOEBONIOSA-N
MW376.45 g/mol
LogP2.22
Rot. Bonds5

About (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68538651) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID68538651
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)(C)C)c1C
InChIInChI=1S/C20H28N2O5/c1-12-13(8-6-10-15(12)27-5)17(23)21-16(20(2,3)4)18(24)22-11-7-9-14(22)19(25)26/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,21,23)(H,25,26)/t14-,16+/m0/s1
InChIKeyFVFWIISZXFJFQM-GOEBONIOSA-N
XLogP2.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538731
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 46916204
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(2S)-1-[(2S)-2-[(2-chloro-3-cyclopropyloxybenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 70805281
(2R)-1-[2-[(2,3-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119372200
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
(2S)-1-[(2S)-2-[(3-acetamido-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-hydroxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 143102737
(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653
1-[2-(2-methoxyanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356018
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid (CID 68538651) is (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)(C)C)c1C.
What is the InChIKey of (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FVFWIISZXFJFQM-GOEBONIOSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12-13(8-6-10-15(12)27-5)17(23)21-16(20(2,3)4)18(24)22-11-7-9-14(22)19(25)26/h6,8,10,14,16H,7,9,11H2,1-5H3,(H,21,23)(H,25,26)/t14-,16+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68538651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).