tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate

C21H25N3O4 — CID 58473861

IUPACtert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(O)c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-14-10-8-13(9-11-14)12-15(22)18(25)19-24-16-6-4-5-7-17(16)27-19/h4-11,15,18,25H,12,22H2,1-3H3,(H,23,26)/t15-,18?/m0/s1
InChIKeyHTIHNEMSCGYWRP-BUSXIPJBSA-N
MW383.45 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate

tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate (PubChem CID 58473861) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
PubChem CID58473861
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(O)c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-14-10-8-13(9-11-14)12-15(22)18(25)19-24-16-6-4-5-7-17(16)27-19/h4-11,15,18,25H,12,22H2,1-3H3,(H,23,26)/t15-,18?/m0/s1
InChIKeyHTIHNEMSCGYWRP-BUSXIPJBSA-N
XLogP3.78
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[N'-[[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58473937
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
[2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoyl]azanium
CID 142071263
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid
CID 71602348
tert-butyl N-[4-[(1E,3E)-4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]phenyl]carbamate
CID 143003672
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 99793916
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate (CID 58473861) is tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(O)c2nc3ccccc3o2)cc1.
What is the InChIKey of tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate?
The InChIKey is HTIHNEMSCGYWRP-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-14-10-8-13(9-11-14)12-15(22)18(25)19-24-16-6-4-5-7-17(16)27-19/h4-11,15,18,25H,12,22H2,1-3H3,(H,23,26)/t15-,18?/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate?
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate is sourced from PubChem (CID 58473861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).