9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate

C39H34N2O4S — CID 175707572

IUPAC9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate
SMILESNCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N2O4S/c40-24-36(42)41-35(37(43)38(44)45-25-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)26-46-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26,40H2,(H,41,42)/t35-/m0/s1
InChIKeyGEEXDCVXBIMBOZ-DHUJRADRSA-N
MW626.78 g/mol
LogP6.08
Rot. Bonds12

About 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate

9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate (PubChem CID 175707572) has the molecular formula C39H34N2O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate
PubChem CID175707572
Molecular FormulaC39H34N2O4S
Molecular Weight626.78 g/mol
Exact Mass626.22
IUPAC Name9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate
SMILESNCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N2O4S/c40-24-36(42)41-35(37(43)38(44)45-25-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)26-46-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26,40H2,(H,41,42)/t35-/m0/s1
InChIKeyGEEXDCVXBIMBOZ-DHUJRADRSA-N
XLogP6.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate
CID 149356051
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 53230059
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-tritylsulfanylpropanoic acid
CID 67647515
cyclooctyl (2S,3S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-methylpentanoate
CID 166703806
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
(4-ethoxyphenyl)methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-tritylsulfanylpropanoate
CID 59625103
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate (CID 175707572) is 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate is NCC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate?
The InChIKey is GEEXDCVXBIMBOZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H34N2O4S/c40-24-36(42)41-35(37(43)38(44)45-25-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)26-46-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26,40H2,(H,41,42)/t35-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate?
9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate has a molecular weight of 626.78 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate is sourced from PubChem (CID 175707572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).