(6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid

C24H42FN3O9 — CID 86742037

About (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid

(6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid (PubChem CID 86742037) has the molecular formula C24H42FN3O9 and a molecular weight of 535.61 g/mol. Its IUPAC name is (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
• PubChem CID: 86742037
• Molecular Formula: C24H42FN3O9
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.29
• IUPAC Name: (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(F)C(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H42FN3O9/c1-13(19(32)35-22(2,3)4)26-17(29)15(27-20(33)36-23(5,6)7)12-11-14(25)16(18(30)31)28-21(34)37-24(8,9)10/h13-16H,11-12H2,1-10H3,(H,26,29)(H,27,33)(H,28,34)(H,30,31)/t13-,14?,15-,16?/m0/s1
• InChIKey: RDQPXLOYCXGBNL-UIDBIOKJSA-N
• XLogP: 2.82
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?

The IUPAC name of (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid (CID 86742037) is (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?

The canonical SMILES for (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid is C[C@H](NC(=O)[C@H](CCC(F)C(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?

The InChIKey is RDQPXLOYCXGBNL-UIDBIOKJSA-N. The full InChI is InChI=1S/C24H42FN3O9/c1-13(19(32)35-22(2,3)4)26-17(29)15(27-20(33)36-23(5,6)7)12-11-14(25)16(18(30)31)28-21(34)37-24(8,9)10/h13-16H,11-12H2,1-10H3,(H,26,29)(H,27,33)(H,28,34)(H,30,31)/t13-,14?,15-,16?/m0/s1.

What are the key properties of (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid?

(6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid has a molecular weight of 535.61 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-fluoro-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 86742037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).