9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C34H41N3O4S — CID 98754162

IUPAC9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H41N3O4S/c1-22(2)19-30(36-32(38)29(35)17-18-42-3)33(39)37-31(20-23-11-5-4-6-12-23)34(40)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,22,28-31H,17-21,35H2,1-3H3,(H,36,38)(H,37,39)/t29-,30-,31+/m0/s1
InChIKeyXLOFIBURHKEVSM-RWSKJCERSA-N
MW587.79 g/mol
LogP4.68
Rot. Bonds14

About 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 98754162) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID98754162
Molecular FormulaC34H41N3O4S
Molecular Weight587.79 g/mol
Exact Mass587.28
IUPAC Name9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H41N3O4S/c1-22(2)19-30(36-32(38)29(35)17-18-42-3)33(39)37-31(20-23-11-5-4-6-12-23)34(40)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,22,28-31H,17-21,35H2,1-3H3,(H,36,38)(H,37,39)/t29-,30-,31+/m0/s1
InChIKeyXLOFIBURHKEVSM-RWSKJCERSA-N
XLogP4.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.79
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 95369684
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19998928
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19997795
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 163403751
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 67548449
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19998948
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 98754162) is 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is XLOFIBURHKEVSM-RWSKJCERSA-N. The full InChI is InChI=1S/C34H41N3O4S/c1-22(2)19-30(36-32(38)29(35)17-18-42-3)33(39)37-31(20-23-11-5-4-6-12-23)34(40)41-21-28-26-15-9-7-13-24(26)25-14-8-10-16-27(25)28/h4-16,22,28-31H,17-21,35H2,1-3H3,(H,36,38)(H,37,39)/t29-,30-,31+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 587.79 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 98754162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).