(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

C30H33N3O7 — CID 57161404

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (PubChem CID 57161404) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
• PubChem CID: 57161404
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
• SMILES: CNc1c(O)ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H33N3O7/c1-30(2,3)40-29(38)33-25-17(13-14-24(34)26(25)31-4)15-23(27(35)36)32-28(37)39-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-14,22-23,31,34H,15-16H2,1-4H3,(H,32,37)(H,33,38)(H,35,36)/t23-/m0/s1
• InChIKey: SWYYTJUTBZJZGZ-QHCPKHFHSA-N
• XLogP: 5.32
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (CID 57161404) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is CNc1c(O)ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?

The InChIKey is SWYYTJUTBZJZGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-30(2,3)40-29(38)33-25-17(13-14-24(34)26(25)31-4)15-23(27(35)36)32-28(37)39-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-14,22-23,31,34H,15-16H2,1-4H3,(H,32,37)(H,33,38)(H,35,36)/t23-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid has a molecular weight of 547.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-hydroxy-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 57161404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).