methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

C30H28N2O5 — CID 156757058

IUPACmethyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OCc2c(-c3ccccc3)noc2C)cc1
InChIInChI=1S/C30H28N2O5/c1-21-26(29(32-37-21)24-11-7-4-8-12-24)20-36-25-16-13-22(14-17-25)15-18-28(33)31-27(30(34)35-2)19-23-9-5-3-6-10-23/h3-18,27H,19-20H2,1-2H3,(H,31,33)/b18-15+/t27-/m0/s1
InChIKeyMDDPSLOINOPZRC-QSRNJPNHSA-N
MW496.56 g/mol
LogP5.14
Rot. Bonds10

About methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 156757058) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID156757058
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Namemethyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OCc2c(-c3ccccc3)noc2C)cc1
InChIInChI=1S/C30H28N2O5/c1-21-26(29(32-37-21)24-11-7-4-8-12-24)20-36-25-16-13-22(14-17-25)15-18-28(33)31-27(30(34)35-2)19-23-9-5-3-6-10-23/h3-18,27H,19-20H2,1-2H3,(H,31,33)/b18-15+/t27-/m0/s1
InChIKeyMDDPSLOINOPZRC-QSRNJPNHSA-N
XLogP5.14
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68667164
methyl (2S)-2-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 32726912
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
methyl 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-phenylpropanoate
CID 51072879
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42980957
methyl (2R)-2-[[(E)-3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 156757057
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 155552111
methyl 3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-1,2-oxazole-5-carboxylate
CID 67492296
(2S)-3-[4-(2-methoxyethoxy)phenyl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 70423548
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 156757058) is methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OCc2c(-c3ccccc3)noc2C)cc1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is MDDPSLOINOPZRC-QSRNJPNHSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-21-26(29(32-37-21)24-11-7-4-8-12-24)20-36-25-16-13-22(14-17-25)15-18-28(33)31-27(30(34)35-2)19-23-9-5-3-6-10-23/h3-18,27H,19-20H2,1-2H3,(H,31,33)/b18-15+/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 496.56 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 156757058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).