tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate

C27H30N2O5 — CID 46867329

IUPACtert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESC/C(C=O)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H30N2O5/c1-19(16-30)14-22-18-33-25(28-22)24(29-26(31)34-27(2,3)4)15-20-10-12-23(13-11-20)32-17-21-8-6-5-7-9-21/h5-14,16,18,24H,15,17H2,1-4H3,(H,29,31)/b19-14+/t24-/m0/s1
InChIKeyXIKDFXLJDIGVPW-RBTCHBCASA-N
MW462.55 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 46867329) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID46867329
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Nametert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
SMILESC/C(C=O)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H30N2O5/c1-19(16-30)14-22-18-33-25(28-22)24(29-26(31)34-27(2,3)4)15-20-10-12-23(13-11-20)32-17-21-8-6-5-7-9-21/h5-14,16,18,24H,15,17H2,1-4H3,(H,29,31)/b19-14+/t24-/m0/s1
InChIKeyXIKDFXLJDIGVPW-RBTCHBCASA-N
XLogP5.66
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate
CID 46867463
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
CID 46867725
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
methyl 3-[[(2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoyl]amino]propanoate
CID 90666450
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate (CID 46867329) is tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is C/C(C=O)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is XIKDFXLJDIGVPW-RBTCHBCASA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19(16-30)14-22-18-33-25(28-22)24(29-26(31)34-27(2,3)4)15-20-10-12-23(13-11-20)32-17-21-8-6-5-7-9-21/h5-14,16,18,24H,15,17H2,1-4H3,(H,29,31)/b19-14+/t24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 46867329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).