(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

C24H21NO4 — CID 95567193

IUPAC(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNCc1ccc([C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C24H21NO4/c25-13-15-9-11-16(12-10-15)22(23(26)27)24(28)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14,25H2,(H,26,27)/t22-/m0/s1
InChIKeyLJQDBLIKMVAQFE-QFIPXVFZSA-N
MW387.44 g/mol
LogP3.67
Rot. Bonds6

About (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (PubChem CID 95567193) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
PubChem CID95567193
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNCc1ccc([C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C24H21NO4/c25-13-15-9-11-16(12-10-15)22(23(26)27)24(28)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14,25H2,(H,26,27)/t22-/m0/s1
InChIKeyLJQDBLIKMVAQFE-QFIPXVFZSA-N
XLogP3.67
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.67
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

(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
3-(cyclopropylmethoxy)-3-oxo-2-phenylpropanoic acid
CID 129239144
10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797
(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
CID 97114140
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
2,6-diamino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 74001834
(2S,5S)-2-amino-6-(9H-fluoren-9-ylmethoxy)-6-oxo-5-phenylhexanoic acid
CID 95171223
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (CID 95567193) is (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is NCc1ccc([C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is LJQDBLIKMVAQFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO4/c25-13-15-9-11-16(12-10-15)22(23(26)27)24(28)29-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14,25H2,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
(2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(aminomethyl)phenyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 95567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).