(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid

C26H21NO4S — CID 68886027

IUPAC(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C26H21NO4S/c1-31-26(30)27(22(25(28)29)14-16-15-32-23-13-7-6-8-17(16)23)24-20-11-4-2-9-18(20)19-10-3-5-12-21(19)24/h2-13,15,22,24H,14H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyKEAODMTYAVKTMZ-JOCHJYFZSA-N
MW443.52 g/mol
LogP5.74
Rot. Bonds5

About (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid

(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid (PubChem CID 68886027) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
PubChem CID68886027
Molecular FormulaC26H21NO4S
Molecular Weight443.52 g/mol
Exact Mass443.12
IUPAC Name(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C26H21NO4S/c1-31-26(30)27(22(25(28)29)14-16-15-32-23-13-7-6-8-17(16)23)24-20-11-4-2-9-18(20)19-10-3-5-12-21(19)24/h2-13,15,22,24H,14H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyKEAODMTYAVKTMZ-JOCHJYFZSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 76853877
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
3-(diethoxyphosphorylmethoxy)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid
CID 87693964
(2S)-5-amino-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 69014238
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 99909243
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxobutan-2-yl]-1-(9H-fluoren-9-ylmethyliodanuidyl)formamide
CID 163641377
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-methoxyacetamide
CID 121023374
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
CID 69135813

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid (CID 68886027) is (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@H](Cc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
The InChIKey is KEAODMTYAVKTMZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H21NO4S/c1-31-26(30)27(22(25(28)29)14-16-15-32-23-13-7-6-8-17(16)23)24-20-11-4-2-9-18(20)19-10-3-5-12-21(19)24/h2-13,15,22,24H,14H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid?
(2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid has a molecular weight of 443.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzothiophen-3-yl)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 68886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).