(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid

C25H33N3O6 — CID 155331046

About (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid (PubChem CID 155331046) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid
• PubChem CID: 155331046
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid
• SMILES: Cc1ccnc(N(CCCC(=O)N[C@@H](COCc2ccccc2)C(=O)O)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H33N3O6/c1-18-12-13-26-21(15-18)28(24(32)34-25(2,3)4)14-8-11-22(29)27-20(23(30)31)17-33-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3,(H,27,29)(H,30,31)/t20-/m0/s1
• InChIKey: RQSOCADGPRMGCI-FQEVSTJZSA-N
• XLogP: 3.70
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid?

The IUPAC name of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid (CID 155331046) is (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid.

What is the SMILES notation for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid?

The canonical SMILES for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid is Cc1ccnc(N(CCCC(=O)N[C@@H](COCc2ccccc2)C(=O)O)C(=O)OC(C)(C)C)c1.

What is the InChIKey of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid?

The InChIKey is RQSOCADGPRMGCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-18-12-13-26-21(15-18)28(24(32)34-25(2,3)4)14-8-11-22(29)27-20(23(30)31)17-33-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,20H,8,11,14,16-17H2,1-4H3,(H,27,29)(H,30,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid?

(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid has a molecular weight of 471.55 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 155331046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).