(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid

C20H31N3O6 — CID 71097215

About (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 71097215) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 71097215
• Molecular Formula: C20H31N3O6
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.22
• IUPAC Name: (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](C2CC=C(C)N=C2OC)C[C@H]1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O6/c1-11-7-8-13(16(21-11)28-5)12-9-14(18(25)26)23(10-12)17(24)15(20(2,3)4)22-19(27)29-6/h7,12-15H,8-10H2,1-6H3,(H,22,27)(H,25,26)/t12-,13?,14+,15-/m1/s1
• InChIKey: GTIBWFLBCLOYSM-FSJTYKKLSA-N
• XLogP: 2.03
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid (CID 71097215) is (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1C[C@H](C2CC=C(C)N=C2OC)C[C@H]1C(=O)O)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is GTIBWFLBCLOYSM-FSJTYKKLSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-11-7-8-13(16(21-11)28-5)12-9-14(18(25)26)23(10-12)17(24)15(20(2,3)4)22-19(27)29-6/h7,12-15H,8-10H2,1-6H3,(H,22,27)(H,25,26)/t12-,13?,14+,15-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid?

(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-methoxy-6-methyl-3,4-dihydropyridin-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71097215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).