tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C22H26N2O4 — CID 140610081

IUPACtert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CO1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-19(13-16-9-5-4-6-10-16)20(25)24-14-17-11-7-8-12-18(17)15-27-24/h4-12,19H,13-15H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyIMAFBSNFGDBVIF-IBGZPJMESA-N
MW382.46 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 140610081) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID140610081
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CO1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-19(13-16-9-5-4-6-10-16)20(25)24-14-17-11-7-8-12-18(17)15-27-24/h4-12,19H,13-15H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyIMAFBSNFGDBVIF-IBGZPJMESA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
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tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
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lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
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(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
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3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
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tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
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CID 101486195
CID 101486195
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-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-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 140610081) is tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2CO1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is IMAFBSNFGDBVIF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-19(13-16-9-5-4-6-10-16)20(25)24-14-17-11-7-8-12-18(17)15-27-24/h4-12,19H,13-15H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 140610081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).