(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid

C30H25N3O4 — CID 15838972

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25N3O4/c34-29(35)28(18-20-14-16-22(17-15-20)33-32-21-8-2-1-3-9-21)31-30(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,36)(H,34,35)/b33-32+/t28-/m0/s1
InChIKeyQQPZDFDQHVDWMQ-JAVXYERYSA-N
MW491.55 g/mol
LogP6.64
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid (PubChem CID 15838972) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
PubChem CID15838972
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25N3O4/c34-29(35)28(18-20-14-16-22(17-15-20)33-32-21-8-2-1-3-9-21)31-30(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,36)(H,34,35)/b33-32+/t28-/m0/s1
InChIKeyQQPZDFDQHVDWMQ-JAVXYERYSA-N
XLogP6.64
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

CID 175564084
CID 175564084
3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
CID 170328619
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid (CID 15838972) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid?
The InChIKey is QQPZDFDQHVDWMQ-JAVXYERYSA-N. The full InChI is InChI=1S/C30H25N3O4/c34-29(35)28(18-20-14-16-22(17-15-20)33-32-21-8-2-1-3-9-21)31-30(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,36)(H,34,35)/b33-32+/t28-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid has a molecular weight of 491.55 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid is sourced from PubChem (CID 15838972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).