(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

C25H22BrNO4 — CID 153311385

IUPAC(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCC(N)[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrNO4/c1-15(27)25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14,27H2,1H3,(H,28,29)/t15?,25-/m0/s1
InChIKeyMIVHUZHVVWFPGV-RZNFBWOTSA-N
MW480.36 g/mol
LogP4.47
Rot. Bonds6

About (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (PubChem CID 153311385) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
PubChem CID153311385
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCC(N)[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrNO4/c1-15(27)25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14,27H2,1H3,(H,28,29)/t15?,25-/m0/s1
InChIKeyMIVHUZHVVWFPGV-RZNFBWOTSA-N
XLogP4.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
(3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dimethylpentanoic acid
CID 155270949
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
(3R)-3-amino-3-(3-bromophenyl)-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 163199078
3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The IUPAC name of (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (CID 153311385) is (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.
What is the SMILES notation for (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The canonical SMILES for (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is CC(N)[C@](C(=O)O)(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The InChIKey is MIVHUZHVVWFPGV-RZNFBWOTSA-N. The full InChI is InChI=1S/C25H22BrNO4/c1-15(27)25(23(28)29,16-10-12-17(26)13-11-16)24(30)31-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,15,22H,14,27H2,1H3,(H,28,29)/t15?,25-/m0/s1.
What are the key properties of (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
(2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid has a molecular weight of 480.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is sourced from PubChem (CID 153311385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).