(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid

C26H30N2O6S — CID 178202866

IUPAC(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C26H30N2O6S/c1-35-13-11-22(24(29)27-14-16-10-12-33-23(16)25(30)31)28-26(32)34-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,16,21-23H,10-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,22+,23-/m1/s1
InChIKeyAZXUBSQQNBAAQE-UZFJHSOTSA-N
MW498.60 g/mol
LogP3.25
Rot. Bonds10

About (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid

(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid (PubChem CID 178202866) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid
PubChem CID178202866
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C26H30N2O6S/c1-35-13-11-22(24(29)27-14-16-10-12-33-23(16)25(30)31)28-26(32)34-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,16,21-23H,10-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,22+,23-/m1/s1
InChIKeyAZXUBSQQNBAAQE-UZFJHSOTSA-N
XLogP3.25
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178198996
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
(2R,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]oxolane-2-carboxylic acid
CID 178191344
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
(2S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178196792
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
CID 165448098
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178193346

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid (CID 178202866) is (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid is CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is AZXUBSQQNBAAQE-UZFJHSOTSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-35-13-11-22(24(29)27-14-16-10-12-33-23(16)25(30)31)28-26(32)34-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,16,21-23H,10-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,22+,23-/m1/s1.
What are the key properties of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid?
(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 178202866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).