(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid

C38H33NO5S — CID 57363323

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CS)C(=O)O)cc1
InChIInChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)39(35(25-45)36(40)41)37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35,45H,24-25H2,1H3,(H,40,41)/t35-/m1/s1
InChIKeyPDVNWKGBMMYVQA-PGUFJCEWSA-N
MW615.75 g/mol
LogP7.62
Rot. Bonds10

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid (PubChem CID 57363323) has the molecular formula C38H33NO5S and a molecular weight of 615.75 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
PubChem CID57363323
Molecular FormulaC38H33NO5S
Molecular Weight615.75 g/mol
Exact Mass615.21
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CS)C(=O)O)cc1
InChIInChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)39(35(25-45)36(40)41)37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35,45H,24-25H2,1H3,(H,40,41)/t35-/m1/s1
InChIKeyPDVNWKGBMMYVQA-PGUFJCEWSA-N
XLogP7.62
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate
CID 22976125
methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate
CID 175124197
2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 70150153
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(3-methylbutyl)amino]-3-sulfanylpropanoic acid
CID 155906592
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid (CID 57363323) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid is COc1ccc(C(c2ccccc2)(c2ccccc2)N(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CS)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is PDVNWKGBMMYVQA-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)39(35(25-45)36(40)41)37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35,45H,24-25H2,1H3,(H,40,41)/t35-/m1/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 615.75 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[(4-methoxyphenyl)-diphenylmethyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 57363323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).