(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C24H28N2O5S — CID 165485681

IUPAC(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-15(22(27)26-21(23(28)29)11-12-32-2)13-25-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t15?,21-/m0/s1
InChIKeyZNKLFICKIYOCDR-FXMQYSIJSA-N
MW456.56 g/mol
LogP3.48
Rot. Bonds10

About (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 165485681) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID165485681
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-15(22(27)26-21(23(28)29)11-12-32-2)13-25-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t15?,21-/m0/s1
InChIKeyZNKLFICKIYOCDR-FXMQYSIJSA-N
XLogP3.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-4-methylsulfanylbutanoic acid
CID 165494687
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
CID 165448098
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 165485681) is (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(C)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZNKLFICKIYOCDR-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15(22(27)26-21(23(28)29)11-12-32-2)13-25-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,15,20-21H,11-14H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t15?,21-/m0/s1.
What are the key properties of (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 456.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 165485681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).