(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C24H23N3O4 — CID 164707155

IUPAC(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESC#CCCC1(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)N=N1
InChIInChI=1S/C24H23N3O4/c1-2-3-13-24(26-27-24)14-12-21(22(28)29)25-23(30)31-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h1,4-11,20-21H,3,12-15H2,(H,25,30)(H,28,29)/t21-/m0/s1
InChIKeyBZOLBJRAPBAEAZ-NRFANRHFSA-N
MW417.47 g/mol
LogP4.33
Rot. Bonds9

About (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 164707155) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID164707155
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESC#CCCC1(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)N=N1
InChIInChI=1S/C24H23N3O4/c1-2-3-13-24(26-27-24)14-12-21(22(28)29)25-23(30)31-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h1,4-11,20-21H,3,12-15H2,(H,25,30)(H,28,29)/t21-/m0/s1
InChIKeyBZOLBJRAPBAEAZ-NRFANRHFSA-N
XLogP4.33
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)oct-7-ynoic acid
CID 25146167
2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-5-ynoic acid
CID 104807966
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 164707155) is (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is C#CCCC1(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)N=N1.
What is the InChIKey of (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is BZOLBJRAPBAEAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-2-3-13-24(26-27-24)14-12-21(22(28)29)25-23(30)31-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h1,4-11,20-21H,3,12-15H2,(H,25,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 417.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-but-3-ynyldiazirin-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 164707155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).