[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate

C37H32N2O4S2 — CID 129052269

IUPAC[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OSC(c1ccccc1)(c1ccccc1)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H32N2O4S2/c38-34(24-44)35(40)43-45-37(25-11-3-1-4-12-25,26-13-5-2-6-14-26)27-19-21-28(22-20-27)39-36(41)42-23-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-34,44H,23-24,38H2,(H,39,41)/t34-/m0/s1
InChIKeyVYZGCYXSUCNEJP-UMSFTDKQSA-N
MW632.81 g/mol
LogP7.79
Rot. Bonds10

About [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate

[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 129052269) has the molecular formula C37H32N2O4S2 and a molecular weight of 632.81 g/mol. Its IUPAC name is [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID129052269
Molecular FormulaC37H32N2O4S2
Molecular Weight632.81 g/mol
Exact Mass632.18
IUPAC Name[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OSC(c1ccccc1)(c1ccccc1)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C37H32N2O4S2/c38-34(24-44)35(40)43-45-37(25-11-3-1-4-12-25,26-13-5-2-6-14-26)27-19-21-28(22-20-27)39-36(41)42-23-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-34,44H,23-24,38H2,(H,39,41)/t34-/m0/s1
InChIKeyVYZGCYXSUCNEJP-UMSFTDKQSA-N
XLogP7.79
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
9H-fluoren-9-ylmethyl N-[4-(tert-butylcarbamoyl)phenyl]carbamate
CID 90337303
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
9H-fluoren-9-ylmethyl N-[4-[(2-methylpropan-2-yl)oxycarbamoyl]phenyl]carbamate
CID 141231011
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
5-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)benzoyl]amino]pentanoic acid
CID 165343448
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
9H-fluoren-9-ylmethyl N-[4-(1-aminocyclopropyl)phenyl]carbamate
CID 175653920
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)-2-methyl-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 88927890

Frequently Asked Questions

What is the IUPAC name of [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate (CID 129052269) is [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate is N[C@@H](CS)C(=O)OSC(c1ccccc1)(c1ccccc1)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is VYZGCYXSUCNEJP-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H32N2O4S2/c38-34(24-44)35(40)43-45-37(25-11-3-1-4-12-25,26-13-5-2-6-14-26)27-19-21-28(22-20-27)39-36(41)42-23-33-31-17-9-7-15-29(31)30-16-8-10-18-32(30)33/h1-22,33-34,44H,23-24,38H2,(H,39,41)/t34-/m0/s1.
What are the key properties of [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate?
[[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 632.81 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-diphenylmethyl]sulfanyl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 129052269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).