tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C24H28N4O4 — CID 11575730

IUPACtert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-22(29)13-12-16(14-26-28-25)27-23(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyKEVCFYXYMGZMCU-INIZCTEOSA-N
MW436.51 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 11575730) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
PubChem CID11575730
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-22(29)13-12-16(14-26-28-25)27-23(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyKEVCFYXYMGZMCU-INIZCTEOSA-N
XLogP5.33
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
CID 11443014
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl (4S)-5-(4-chloroanilino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 172686859
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 11575730) is tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC[C@@H](CN=[N+]=[N-])NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The InChIKey is KEVCFYXYMGZMCU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)32-22(29)13-12-16(14-26-28-25)27-23(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,27,30)/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 436.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-azido-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 11575730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).