tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate

C31H32N2O6 — CID 71489840

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)Nc1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N2O6/c1-31(2,3)39-29(36)27(16-17-28(35)32-21-14-12-20(18-34)13-15-21)33-30(37)38-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18,26-27H,16-17,19H2,1-3H3,(H,32,35)(H,33,37)/t27-/m0/s1
InChIKeyBXYBTJGQLJHTAD-MHZLTWQESA-N
MW528.61 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate (PubChem CID 71489840) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
PubChem CID71489840
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)Nc1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N2O6/c1-31(2,3)39-29(36)27(16-17-28(35)32-21-14-12-20(18-34)13-15-21)33-30(37)38-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18,26-27H,16-17,19H2,1-3H3,(H,32,35)(H,33,37)/t27-/m0/s1
InChIKeyBXYBTJGQLJHTAD-MHZLTWQESA-N
XLogP5.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (4S)-5-(4-chloroanilino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 172686859
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate (CID 71489840) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate is CC(C)(C)OC(=O)[C@H](CCC(=O)Nc1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate?
The InChIKey is BXYBTJGQLJHTAD-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N2O6/c1-31(2,3)39-29(36)27(16-17-28(35)32-21-14-12-20(18-34)13-15-21)33-30(37)38-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18,26-27H,16-17,19H2,1-3H3,(H,32,35)(H,33,37)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate has a molecular weight of 528.61 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate is sourced from PubChem (CID 71489840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).