(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid

C21H22N4O4 — CID 59827246

IUPAC(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
SMILESC[C@@](CCCN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H22N4O4/c1-21(19(26)27,11-6-12-23-25-22)24-20(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18H,6,11-13H2,1H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyORERZURHFPNKDX-NRFANRHFSA-N
MW394.43 g/mol
LogP4.46
Rot. Bonds8

About (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid

(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid (PubChem CID 59827246) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
PubChem CID59827246
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
SMILESC[C@@](CCCN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H22N4O4/c1-21(19(26)27,11-6-12-23-25-22)24-20(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18H,6,11-13H2,1H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyORERZURHFPNKDX-NRFANRHFSA-N
XLogP4.46
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine
CID 155293667
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
CID 118422935
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956

Frequently Asked Questions

What is the IUPAC name of (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid?
The IUPAC name of (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid (CID 59827246) is (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid?
The canonical SMILES for (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid is C[C@@](CCCN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid?
The InChIKey is ORERZURHFPNKDX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-21(19(26)27,11-6-12-23-25-22)24-20(28)29-13-18-16-9-4-2-7-14(16)15-8-3-5-10-17(15)18/h2-5,7-10,18H,6,11-13H2,1H3,(H,24,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid?
(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 59827246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).