2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C27H42N4O6 — CID 146483434

About 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 146483434) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• PubChem CID: 146483434
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O
• InChI: InChI=1S/C27H42N4O6/c1-27(2,3)37-26(35)31-16-17-36-18-22(31)24(32)30-21(25(33)34)12-8-6-4-5-7-11-20-14-13-19-10-9-15-28-23(19)29-20/h13-14,21-22H,4-12,15-18H2,1-3H3,(H,28,29)(H,30,32)(H,33,34)/t21?,22-/m0/s1
• InChIKey: RDLMGOOSOVAUCY-KEKNWZKVSA-N
• XLogP: 3.53
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.53
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 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The IUPAC name of 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 146483434) is 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

What is the SMILES notation for 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The canonical SMILES for 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O.

What is the InChIKey of 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

The InChIKey is RDLMGOOSOVAUCY-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-27(2,3)37-26(35)31-16-17-36-18-22(31)24(32)30-21(25(33)34)12-8-6-4-5-7-11-20-14-13-19-10-9-15-28-23(19)29-20/h13-14,21-22H,4-12,15-18H2,1-3H3,(H,28,29)(H,30,32)(H,33,34)/t21?,22-/m0/s1.

What are the key properties of 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?

2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 518.66 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 146483434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).