(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid

C29H31N3O6 — CID 172529381

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid (PubChem CID 172529381) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid
• PubChem CID: 172529381
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1
• InChI: InChI=1S/C29H31N3O6/c1-29(2,3)38-28(36)32-25-15-13-18(16-30-25)12-14-24(26(33)34)31-27(35)37-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13,15-16,23-24H,12,14,17H2,1-3H3,(H,31,35)(H,33,34)(H,30,32,36)/t24-/m0/s1
• InChIKey: MBNRYMTURSEJIB-DEOSSOPVSA-N
• XLogP: 5.35
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid (CID 172529381) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid is CC(C)(C)OC(=O)Nc1ccc(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid?

The InChIKey is MBNRYMTURSEJIB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-29(2,3)38-28(36)32-25-15-13-18(16-30-25)12-14-24(26(33)34)31-27(35)37-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13,15-16,23-24H,12,14,17H2,1-3H3,(H,31,35)(H,33,34)(H,30,32,36)/t24-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid has a molecular weight of 517.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 172529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).