(3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid

C25H34ClF2N3O5 — CID 146584251

About (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid

(3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid (PubChem CID 146584251) has the molecular formula C25H34ClF2N3O5 and a molecular weight of 530.01 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
• PubChem CID: 146584251
• Molecular Formula: C25H34ClF2N3O5
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.22
• IUPAC Name: (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
• SMILES: COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)C2CC(F)(F)C2)C1
• InChI: InChI=1S/C25H34ClF2N3O5/c1-30(23(35)20(29)14-36-2)24(11-16-4-6-18(26)7-5-16)8-3-9-31(15-24)22(34)19(10-21(32)33)17-12-25(27,28)13-17/h4-7,17,19-20H,3,8-15,29H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1
• InChIKey: WELWNBGFZKAAAG-MZLICYQSSA-N
• XLogP: 2.81
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid (CID 146584251) is (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid is COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)C2CC(F)(F)C2)C1.

What is the InChIKey of (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

The InChIKey is WELWNBGFZKAAAG-MZLICYQSSA-N. The full InChI is InChI=1S/C25H34ClF2N3O5/c1-30(23(35)20(29)14-36-2)24(11-16-4-6-18(26)7-5-16)8-3-9-31(15-24)22(34)19(10-21(32)33)17-12-25(27,28)13-17/h4-7,17,19-20H,3,8-15,29H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1.

What are the key properties of (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid?

(3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid has a molecular weight of 530.01 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid is sourced from PubChem (CID 146584251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).