2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid

C25H28N2O6S — CID 178198746

IUPAC2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6S/c28-22(29)15-34-12-10-26-24(30)23-16(9-11-32-23)13-27-25(31)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21,23H,9-15H2,(H,26,30)(H,27,31)(H,28,29)/t16-,23-/m0/s1
InChIKeyUBTWDEOBUNDBQA-HJPURHCSSA-N
MW484.57 g/mol
LogP2.86
Rot. Bonds10

About 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 178198746) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID178198746
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6S/c28-22(29)15-34-12-10-26-24(30)23-16(9-11-32-23)13-27-25(31)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21,23H,9-15H2,(H,26,30)(H,27,31)(H,28,29)/t16-,23-/m0/s1
InChIKeyUBTWDEOBUNDBQA-HJPURHCSSA-N
XLogP2.86
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

5-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191768
2-[[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]methyl]-2-methylbutanoic acid
CID 178193369
4-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methoxybutanoic acid
CID 178193313
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178193341
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]oxolane-3-carboxylic acid
CID 178191221
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178193346
(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178194074
(2S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178196792
(2S)-1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192557
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-propylamino]propanoic acid
CID 178193354
4-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]morpholine-2-carboxylic acid
CID 178192493
1-[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 178193340

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid (CID 178198746) is 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is UBTWDEOBUNDBQA-HJPURHCSSA-N. The full InChI is InChI=1S/C25H28N2O6S/c28-22(29)15-34-12-10-26-24(30)23-16(9-11-32-23)13-27-25(31)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,16,21,23H,9-15H2,(H,26,30)(H,27,31)(H,28,29)/t16-,23-/m0/s1.
What are the key properties of 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 484.57 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 178198746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).