(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C25H22N4O4 — CID 172529393

IUPAC(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILES[N-]=[N+]=Nc1ccccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H22N4O4/c26-29-28-22-12-6-1-7-16(22)13-14-23(24(30)31)27-25(32)33-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,23H,13-15H2,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeyBWZFQLZKFHCBBH-QHCPKHFHSA-N
MW442.48 g/mol
LogP5.55
Rot. Bonds8

About (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 172529393) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID172529393
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILES[N-]=[N+]=Nc1ccccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H22N4O4/c26-29-28-22-12-6-1-7-16(22)13-14-23(24(30)31)27-25(32)33-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,23H,13-15H2,(H,27,32)(H,30,31)/t23-/m0/s1
InChIKeyBWZFQLZKFHCBBH-QHCPKHFHSA-N
XLogP5.55
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 155885837
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2R)-4-(4-chloro-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894294
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2H-tetrazol-5-yl)pentanoic acid
CID 165343891
(2S)-4-cyclopentyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 169025300
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methyl-3-pyridinyl)butanoic acid
CID 172894276
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 172529393) is (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is [N-]=[N+]=Nc1ccccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is BWZFQLZKFHCBBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O4/c26-29-28-22-12-6-1-7-16(22)13-14-23(24(30)31)27-25(32)33-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,23H,13-15H2,(H,27,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 442.48 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-azidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 172529393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).