methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate

C27H31N3O7 — CID 10767974

IUPACmethyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)oc1N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C27H31N3O7/c1-17(2)21(25(31)34-3)29-24-22(26(32)35-4)30-23(37-24)20(15-18-11-7-5-8-12-18)28-27(33)36-16-19-13-9-6-10-14-19/h5-14,17,20-21,29H,15-16H2,1-4H3,(H,28,33)/t20-,21-/m0/s1
InChIKeyBDIPHXVIKMACAB-SFTDATJTSA-N
MW509.56 g/mol
LogP4.28
Rot. Bonds11

About methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate

methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 10767974) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
PubChem CID10767974
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Namemethyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)oc1N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C27H31N3O7/c1-17(2)21(25(31)34-3)29-24-22(26(32)35-4)30-23(37-24)20(15-18-11-7-5-8-12-18)28-27(33)36-16-19-13-9-6-10-14-19/h5-14,17,20-21,29H,15-16H2,1-4H3,(H,28,33)/t20-,21-/m0/s1
InChIKeyBDIPHXVIKMACAB-SFTDATJTSA-N
XLogP4.28
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788
methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
CID 91758252
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
CID 122439526
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate (CID 10767974) is methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)oc1N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is BDIPHXVIKMACAB-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-17(2)21(25(31)34-3)29-24-22(26(32)35-4)30-23(37-24)20(15-18-11-7-5-8-12-18)28-27(33)36-16-19-13-9-6-10-14-19/h5-14,17,20-21,29H,15-16H2,1-4H3,(H,28,33)/t20-,21-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10767974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).