(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid

C32H40N2O7S — CID 88979084

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid (PubChem CID 88979084) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 88979084
• Molecular Formula: C32H40N2O7S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.26
• IUPAC Name: (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid
• SMILES: C=CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC)C(=O)O
• InChI: InChI=1S/C32H40N2O7S/c1-6-18-34(27(30(37)38)17-19-42-5)29(36)26(15-16-28(35)41-32(2,3)4)33-31(39)40-20-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h6-14,25-27H,1,15-20H2,2-5H3,(H,33,39)(H,37,38)/t26-,27-/m0/s1
• InChIKey: GYDQWHVIYYXNCU-SVBPBHIXSA-N
• XLogP: 5.24
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid (CID 88979084) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid is C=CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCSC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid?

The InChIKey is GYDQWHVIYYXNCU-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-6-18-34(27(30(37)38)17-19-42-5)29(36)26(15-16-28(35)41-32(2,3)4)33-31(39)40-20-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h6-14,25-27H,1,15-20H2,2-5H3,(H,33,39)(H,37,38)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 596.75 g/mol, XLogP of 5.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-prop-2-enylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 88979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).