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

C25H22INO4 — CID 53444975

IUPAC3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
SMILESNC(Cc1ccc(I)cc1)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22INO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)
InChIKeyQFQZHMVQKBTEPW-UHFFFAOYSA-N
MW527.36 g/mol
LogP4.22
Rot. Bonds7

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

3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid (PubChem CID 53444975) has the molecular formula C25H22INO4 and a molecular weight of 527.36 g/mol. Its IUPAC name is 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
PubChem CID53444975
Molecular FormulaC25H22INO4
Molecular Weight527.36 g/mol
Exact Mass527.06
IUPAC Name3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
SMILESNC(Cc1ccc(I)cc1)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22INO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29)
InChIKeyQFQZHMVQKBTEPW-UHFFFAOYSA-N
XLogP4.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 57349755
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350303
(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57367757

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid?
The IUPAC name of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid (CID 53444975) is 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid.
What is the SMILES notation for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid?
The canonical SMILES for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid is NC(Cc1ccc(I)cc1)C(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid?
The InChIKey is QFQZHMVQKBTEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22INO4/c26-16-11-9-15(10-12-16)13-22(27)23(24(28)29)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-23H,13-14,27H2,(H,28,29).
What are the key properties of 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid?
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid has a molecular weight of 527.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid is sourced from PubChem (CID 53444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).