(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid

C44H37NO4S — CID 87356254

IUPAC(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N(Cc1ccccc1)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H37NO4S/c46-42(47)44(30-50,35-22-14-21-34(27-35)41(32-17-6-2-7-18-32)33-19-8-3-9-20-33)45(28-31-15-4-1-5-16-31)43(48)49-29-40-38-25-12-10-23-36(38)37-24-11-13-26-39(37)40/h1-27,40-41,50H,28-30H2,(H,46,47)/t44-/m1/s1
InChIKeyVMSSGOXGSCNHOO-USYZEHPZSA-N
MW675.85 g/mol
LogP9.53
Rot. Bonds11

About (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid

(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87356254) has the molecular formula C44H37NO4S and a molecular weight of 675.85 g/mol. Its IUPAC name is (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID87356254
Molecular FormulaC44H37NO4S
Molecular Weight675.85 g/mol
Exact Mass675.24
IUPAC Name(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N(Cc1ccccc1)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C44H37NO4S/c46-42(47)44(30-50,35-22-14-21-34(27-35)41(32-17-6-2-7-18-32)33-19-8-3-9-20-33)45(28-31-15-4-1-5-16-31)43(48)49-29-40-38-25-12-10-23-36(38)37-24-11-13-26-39(37)40/h1-27,40-41,50H,28-30H2,(H,46,47)/t44-/m1/s1
InChIKeyVMSSGOXGSCNHOO-USYZEHPZSA-N
XLogP9.53
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
CID 87356548
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 104982116
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 177277451
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
9H-fluoren-9-ylmethyl N-amino-N-phenylcarbamate
CID 155637511
2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 70150153
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid (CID 87356254) is (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid is O=C(OCC1c2ccccc2-c2ccccc21)N(Cc1ccccc1)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is VMSSGOXGSCNHOO-USYZEHPZSA-N. The full InChI is InChI=1S/C44H37NO4S/c46-42(47)44(30-50,35-22-14-21-34(27-35)41(32-17-6-2-7-18-32)33-19-8-3-9-20-33)45(28-31-15-4-1-5-16-31)43(48)49-29-40-38-25-12-10-23-36(38)37-24-11-13-26-39(37)40/h1-27,40-41,50H,28-30H2,(H,46,47)/t44-/m1/s1.
What are the key properties of (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 675.85 g/mol, XLogP of 9.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87356254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).