tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate

C31H35N3O6 — CID 171372607

IUPACtert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35N3O6/c1-19(28(36)34-21-15-13-20(14-16-21)27(35)17-32-29(37)40-31(2,3)4)33-30(38)39-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27,35H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)
InChIKeyBGJWMPABPBLLPY-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.11
Rot. Bonds8

About tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 171372607) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
PubChem CID171372607
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Nametert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H35N3O6/c1-19(28(36)34-21-15-13-20(14-16-21)27(35)17-32-29(37)40-31(2,3)4)33-30(38)39-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27,35H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)
InChIKeyBGJWMPABPBLLPY-UHFFFAOYSA-N
XLogP5.11
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]anilino]-4-oxobutanoate
CID 140613020
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-iodopropanoic acid
CID 166644004
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate (CID 171372607) is tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is BGJWMPABPBLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-19(28(36)34-21-15-13-20(14-16-21)27(35)17-32-29(37)40-31(2,3)4)33-30(38)39-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-16,19,26-27,35H,17-18H2,1-4H3,(H,32,37)(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 171372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).