methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate

C22H23NO5 — CID 101032636

IUPACmethyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C22H23NO5/c1-16(22(26)28-3)23(20(24)14-21(25)27-2)15-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16H,14H2,1-3H3/t16-/m0/s1
InChIKeyGXJVIPHXMOGKNO-INIZCTEOSA-N
MW381.43 g/mol
LogP3.03
Rot. Bonds7

About methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate

methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate (PubChem CID 101032636) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
PubChem CID101032636
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namemethyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C22H23NO5/c1-16(22(26)28-3)23(20(24)14-21(25)27-2)15-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16H,14H2,1-3H3/t16-/m0/s1
InChIKeyGXJVIPHXMOGKNO-INIZCTEOSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2,2-diphenylethenyl-[(1R)-1-phenylethyl]amino]-3-oxopropanoate
CID 101032642
methyl 3-[1-cyclohexylethyl(2,2-diphenylethenyl)amino]-3-oxopropanoate
CID 85354913
methyl (2S)-2-[2,2-diphenylethenyl-(3-oxo-3-phenylpropanoyl)amino]-2-phenylacetate
CID 11443206
methyl 3-oxo-3-[1-phenylethyl-[(E)-2-phenylprop-1-enyl]amino]propanoate
CID 102069580
methyl (E)-3-phenylpent-3-enoate
CID 10012736
methyl (E)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11336398
methyl 2-(N-aminoanilino)propanoate
CID 11159863
methyl 3-benzamido-3-oxopropanoate
CID 11345054
methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
CID 11174825
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
CID 172688243
CID 172688243
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate (CID 101032636) is methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate is COC(=O)CC(=O)N(C=C(c1ccccc1)c1ccccc1)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The InChIKey is GXJVIPHXMOGKNO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23NO5/c1-16(22(26)28-3)23(20(24)14-21(25)27-2)15-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16H,14H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate has a molecular weight of 381.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,2-diphenylethenyl-[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 101032636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).