tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate

C25H30N2O6 — CID 90987008

IUPACtert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
SMILESCOCC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-13-21(22(28)15-31-4)27-24(30)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyVDJKZTYRGFYZRD-NRFANRHFSA-N
MW454.52 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate

tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate (PubChem CID 90987008) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
PubChem CID90987008
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nametert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
SMILESCOCC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-13-21(22(28)15-31-4)27-24(30)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1
InChIKeyVDJKZTYRGFYZRD-NRFANRHFSA-N
XLogP3.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]propanoic acid
CID 4712560
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoylamino]propanoic acid
CID 138611833
tert-butyl N-[3-[[(3S)-4-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-2-hydroxypropyl]carbamate
CID 71050760
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
CID 138611797
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
chloromethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 165454773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate (CID 90987008) is tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate is COCC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate?
The InChIKey is VDJKZTYRGFYZRD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-23(29)26-13-21(22(28)15-31-4)27-24(30)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,26,29)(H,27,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate?
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate has a molecular weight of 454.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate is sourced from PubChem (CID 90987008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).