(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

C28H38F2N4O5 — CID 139463549

About (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 139463549) has the molecular formula C28H38F2N4O5 and a molecular weight of 548.63 g/mol. Its IUPAC name is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 139463549
• Molecular Formula: C28H38F2N4O5
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.28
• IUPAC Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: O=C(N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C28H38F2N4O5/c29-25(30)20-38-18-17-34(15-5-4-10-23-12-11-22-9-6-14-31-26(22)32-23)16-13-24(27(35)36)33-28(37)39-19-21-7-2-1-3-8-21/h1-3,7-8,11-12,24-25H,4-6,9-10,13-20H2,(H,31,32)(H,33,37)(H,35,36)/t24-/m0/s1
• InChIKey: BSZYEICCZYXWNR-DEOSSOPVSA-N
• XLogP: 4.12
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 139463549) is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(N[C@@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is BSZYEICCZYXWNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38F2N4O5/c29-25(30)20-38-18-17-34(15-5-4-10-23-12-11-22-9-6-14-31-26(22)32-23)16-13-24(27(35)36)33-28(37)39-19-21-7-2-1-3-8-21/h1-3,7-8,11-12,24-25H,4-6,9-10,13-20H2,(H,31,32)(H,33,37)(H,35,36)/t24-/m0/s1.

What are the key properties of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 548.63 g/mol, XLogP of 4.12, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 139463549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).