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

C39H35NO4S — CID 87356548

IUPAC(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H35NO4S/c1-2-40(38(43)44-25-35-33-22-11-9-20-31(33)32-21-10-12-23-34(32)35)39(26-45,37(41)42)30-19-13-18-29(24-30)36(27-14-5-3-6-15-27)28-16-7-4-8-17-28/h3-24,35-36,45H,2,25-26H2,1H3,(H,41,42)/t39-/m1/s1
InChIKeyRHXSYUOSJBBFRW-LDLOPFEMSA-N
MW613.78 g/mol
LogP8.35
Rot. Bonds10

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

(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid (PubChem CID 87356548) has the molecular formula C39H35NO4S and a molecular weight of 613.78 g/mol. Its IUPAC name is (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
PubChem CID87356548
Molecular FormulaC39H35NO4S
Molecular Weight613.78 g/mol
Exact Mass613.23
IUPAC Name(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
SMILESCCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C39H35NO4S/c1-2-40(38(43)44-25-35-33-22-11-9-20-31(33)32-21-10-12-23-34(32)35)39(26-45,37(41)42)30-19-13-18-29(24-30)36(27-14-5-3-6-15-27)28-16-7-4-8-17-28/h3-24,35-36,45H,2,25-26H2,1H3,(H,41,42)/t39-/m1/s1
InChIKeyRHXSYUOSJBBFRW-LDLOPFEMSA-N
XLogP8.35
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 58.35
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'}

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Related Compounds

(2R)-2-(3-benzhydrylphenyl)-2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid
CID 87356254
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 104982116
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-6,6,6-trifluoro-2-methylhexanoic acid
CID 104889928
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 103664930
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-[ethoxy(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 176719721
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 70150153
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 104980247
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid (CID 87356548) is (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid is CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@](CS)(C(=O)O)c1cccc(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is RHXSYUOSJBBFRW-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H35NO4S/c1-2-40(38(43)44-25-35-33-22-11-9-20-31(33)32-21-10-12-23-34(32)35)39(26-45,37(41)42)30-19-13-18-29(24-30)36(27-14-5-3-6-15-27)28-16-7-4-8-17-28/h3-24,35-36,45H,2,25-26H2,1H3,(H,41,42)/t39-/m1/s1.
What are the key properties of (2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-(3-benzhydrylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 613.78 g/mol, XLogP of 8.35, 10 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-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87356548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).