(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C20H27ClN2O5 — CID 68540806

About (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68540806) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68540806
• Molecular Formula: C20H27ClN2O5
• Molecular Weight: 410.90 g/mol
• Exact Mass: 410.16
• IUPAC Name: (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)Oc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)c(Cl)c1
• InChI: InChI=1S/C20H27ClN2O5/c1-11(2)17(19(25)23-9-5-6-16(23)20(26)27)22-18(24)14-8-7-13(10-15(14)21)28-12(3)4/h7-8,10-12,16-17H,5-6,9H2,1-4H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
• InChIKey: MNPPQEFSGRGWCZ-IRXDYDNUSA-N
• XLogP: 2.96
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.90
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 68540806) is (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)Oc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)c(Cl)c1.

What is the InChIKey of (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MNPPQEFSGRGWCZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-11(2)17(19(25)23-9-5-6-16(23)20(26)27)22-18(24)14-8-7-13(10-15(14)21)28-12(3)4/h7-8,10-12,16-17H,5-6,9H2,1-4H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.90 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68540806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).