methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate

C23H31N3O6 — CID 101208667

IUPACmethyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate
SMILESC/C=C(\NC(=O)[C@H]1N=C([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O[C@@H]1C)C(=O)OC
InChIInChI=1S/C23H31N3O6/c1-7-16(21(28)30-6)24-19(27)18-14(2)31-20(26-18)17(13-15-11-9-8-10-12-15)25-22(29)32-23(3,4)5/h7-12,14,17-18H,13H2,1-6H3,(H,24,27)(H,25,29)/b16-7-/t14-,17+,18+/m1/s1
InChIKeyJVSUXLHLPKWDNB-AHZPCDGXSA-N
MW445.52 g/mol
LogP2.50
Rot. Bonds7

About methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate

methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate (PubChem CID 101208667) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate
PubChem CID101208667
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Namemethyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate
SMILESC/C=C(\NC(=O)[C@H]1N=C([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O[C@@H]1C)C(=O)OC
InChIInChI=1S/C23H31N3O6/c1-7-16(21(28)30-6)24-19(27)18-14(2)31-20(26-18)17(13-15-11-9-8-10-12-15)25-22(29)32-23(3,4)5/h7-12,14,17-18H,13H2,1-6H3,(H,24,27)(H,25,29)/b16-7-/t14-,17+,18+/m1/s1
InChIKeyJVSUXLHLPKWDNB-AHZPCDGXSA-N
XLogP2.50
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate with MolForge

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Related Compounds

methyl (2S)-3-(4-ethoxyphenyl)-2-[[(5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoate
CID 10394594
methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10593839
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
CID 101486195
CID 101486195
tert-butyl N-[(1R)-2-phenyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)ethyl]carbamate
CID 947210
tert-butyl N-[1-(2-methyl-3-sulfanylidene-4H-1,4-benzoxazin-6-yl)-2-phenylethyl]carbamate
CID 22623056

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate (CID 101208667) is methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate is C/C=C(\NC(=O)[C@H]1N=C([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O[C@@H]1C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate?
The InChIKey is JVSUXLHLPKWDNB-AHZPCDGXSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-7-16(21(28)30-6)24-19(27)18-14(2)31-20(26-18)17(13-15-11-9-8-10-12-15)25-22(29)32-23(3,4)5/h7-12,14,17-18H,13H2,1-6H3,(H,24,27)(H,25,29)/b16-7-/t14-,17+,18+/m1/s1.
What are the key properties of methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate?
methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate has a molecular weight of 445.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[(4S,5R)-5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 101208667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).