(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid

C23H31N3O4S — CID 68974444

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid (PubChem CID 68974444) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid
• PubChem CID: 68974444
• Molecular Formula: C23H31N3O4S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.20
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)s1)C(=O)O
• InChI: InChI=1S/C23H31N3O4S/c1-23(2,3)30-22(29)26-19(21(27)28)14-18-12-11-17(31-18)8-4-7-16-10-9-15-6-5-13-24-20(15)25-16/h9-12,19H,4-8,13-14H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t19-/m0/s1
• InChIKey: KJFQUDHEFKZNRM-IBGZPJMESA-N
• XLogP: 4.20
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid (CID 68974444) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)s1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid?

The InChIKey is KJFQUDHEFKZNRM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-23(2,3)30-22(29)26-19(21(27)28)14-18-12-11-17(31-18)8-4-7-16-10-9-15-6-5-13-24-20(15)25-16/h9-12,19H,4-8,13-14H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid has a molecular weight of 445.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 68974444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).