(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

C24H20BrNO4 — CID 163199078

IUPAC(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESN[C@@](CC(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)24(26,13-22(27)28)23(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,26H2,(H,27,28)/t24-/m1/s1
InChIKeyMWKJBENPWKWIRS-XMMPIXPASA-N
MW466.33 g/mol
LogP4.43
Rot. Bonds6

About (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (PubChem CID 163199078) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
PubChem CID163199078
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESN[C@@](CC(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)24(26,13-22(27)28)23(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,26H2,(H,27,28)/t24-/m1/s1
InChIKeyMWKJBENPWKWIRS-XMMPIXPASA-N
XLogP4.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998
(3R)-3-amino-3-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 44593833
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 118704941
(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 153311385
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-phenylacetate
CID 141038963
3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882764
1-O-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
CID 175014630
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (CID 163199078) is (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is N[C@@](CC(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Br)c1.
What is the InChIKey of (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The InChIKey is MWKJBENPWKWIRS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)24(26,13-22(27)28)23(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,26H2,(H,27,28)/t24-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid has a molecular weight of 466.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 163199078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).