tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate

C22H25N3O5 — CID 118260123

IUPACtert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)cc3)cc21
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-20(27)24-16(19(23)26)11-13-5-7-14(8-6-13)15-9-10-18-17(12-15)25(4)21(28)29-18/h5-10,12,16H,11H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyQRWXAHMSILASKD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 118260123) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID118260123
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)cc3)cc21
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-20(27)24-16(19(23)26)11-13-5-7-14(8-6-13)15-9-10-18-17(12-15)25(4)21(28)29-18/h5-10,12,16H,11H2,1-4H3,(H2,23,26)(H,24,27)
InChIKeyQRWXAHMSILASKD-UHFFFAOYSA-N
XLogP2.72
TPSA116.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]carbamate
CID 177200827
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
CID 170754721
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate (CID 118260123) is tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate is Cn1c(=O)oc2ccc(-c3ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)cc3)cc21.
What is the InChIKey of tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is QRWXAHMSILASKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,3)30-20(27)24-16(19(23)26)11-13-5-7-14(8-6-13)15-9-10-18-17(12-15)25(4)21(28)29-18/h5-10,12,16H,11H2,1-4H3,(H2,23,26)(H,24,27).
What are the key properties of tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118260123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).