tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

C33H45NO9S — CID 70041614

About tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 70041614) has the molecular formula C33H45NO9S and a molecular weight of 631.79 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
• PubChem CID: 70041614
• Molecular Formula: C33H45NO9S
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.28
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
• SMILES: CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C1CCC(OC(C)=O)C1OC(C)=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45NO9S/c1-7-8-16-27(32(38)43-33(4,5)6)34-31(37)25(19-24-14-11-13-23-12-9-10-15-26(23)24)20-44(39,40)29-18-17-28(41-21(2)35)30(29)42-22(3)36/h9-15,25,27-30H,7-8,16-20H2,1-6H3,(H,34,37)/t25-,27+,28?,29?,30?/m1/s1
• InChIKey: PYKPALZAUASLOX-GUKRNGDLSA-N
• XLogP: 4.46
• TPSA: 142.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 70041614) is tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C1CCC(OC(C)=O)C1OC(C)=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?

The InChIKey is PYKPALZAUASLOX-GUKRNGDLSA-N. The full InChI is InChI=1S/C33H45NO9S/c1-7-8-16-27(32(38)43-33(4,5)6)34-31(37)25(19-24-14-11-13-23-12-9-10-15-26(23)24)20-44(39,40)29-18-17-28(41-21(2)35)30(29)42-22(3)36/h9-15,25,27-30H,7-8,16-20H2,1-6H3,(H,34,37)/t25-,27+,28?,29?,30?/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?

tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 631.79 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70041614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).