tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate

C22H26N2O3 — CID 167103545

IUPACtert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CCc1ccccc1-2)C(N)=O
InChIInChI=1S/C22H26N2O3/c1-22(2,3)27-21(26)24-19(20(23)25)13-14-8-11-18-16(12-14)10-9-15-6-4-5-7-17(15)18/h4-8,11-12,19H,9-10,13H2,1-3H3,(H2,23,25)(H,24,26)/t19-/m0/s1
InChIKeyYJOQBJCFIIYJBX-IBGZPJMESA-N
MW366.46 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 167103545) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID167103545
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nametert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CCc1ccccc1-2)C(N)=O
InChIInChI=1S/C22H26N2O3/c1-22(2,3)27-21(26)24-19(20(23)25)13-14-8-11-18-16(12-14)10-9-15-6-4-5-7-17(15)18/h4-8,11-12,19H,9-10,13H2,1-3H3,(H2,23,25)(H,24,26)/t19-/m0/s1
InChIKeyYJOQBJCFIIYJBX-IBGZPJMESA-N
XLogP3.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate (CID 167103545) is tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc2c(c1)CCc1ccccc1-2)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YJOQBJCFIIYJBX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2,3)27-21(26)24-19(20(23)25)13-14-8-11-18-16(12-14)10-9-15-6-4-5-7-17(15)18/h4-8,11-12,19H,9-10,13H2,1-3H3,(H2,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-3-(9,10-dihydrophenanthren-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167103545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).