(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid

C29H31N3O6 — CID 177277701

About (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid

(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid (PubChem CID 177277701) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
• PubChem CID: 177277701
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccnc(NC(=O)OC(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C29H31N3O6/c1-29(2,3)38-27(35)31-25-16-18(13-14-30-25)15-24(26(33)34)32(4)28(36)37-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,16,23-24H,15,17H2,1-4H3,(H,33,34)(H,30,31,35)/t24-/m1/s1
• InChIKey: IIZUVFUGLSCWFM-XMMPIXPASA-N
• XLogP: 5.31
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid?

The IUPAC name of (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid (CID 177277701) is (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid.

What is the SMILES notation for (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid?

The canonical SMILES for (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccnc(NC(=O)OC(C)(C)C)c1)C(=O)O.

What is the InChIKey of (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid?

The InChIKey is IIZUVFUGLSCWFM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N3O6/c1-29(2,3)38-27(35)31-25-16-18(13-14-30-25)15-24(26(33)34)32(4)28(36)37-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-14,16,23-24H,15,17H2,1-4H3,(H,33,34)(H,30,31,35)/t24-/m1/s1.

What are the key properties of (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid?

(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid has a molecular weight of 517.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 177277701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).