methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate

C22H26N2O5 — CID 24750118

IUPACmethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15(23-14-16-9-6-5-7-10-16)19(21(25)28-3)20(24-22(26)29-4)17-11-8-12-18(13-17)27-2/h5-13,20,23H,14H2,1-4H3,(H,24,26)/b19-15-/t20-/m0/s1
InChIKeyFNNWYZAENJFRJX-YKRMCXMESA-N
MW398.46 g/mol
LogP3.33
Rot. Bonds8

About methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate (PubChem CID 24750118) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
PubChem CID24750118
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate
SMILESCOC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15(23-14-16-9-6-5-7-10-16)19(21(25)28-3)20(24-22(26)29-4)17-11-8-12-18(13-17)27-2/h5-13,20,23H,14H2,1-4H3,(H,24,26)/b19-15-/t20-/m0/s1
InChIKeyFNNWYZAENJFRJX-YKRMCXMESA-N
XLogP3.33
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate with MolForge

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Related Compounds

2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
CID 24749996
methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 74339030
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylacetamide
CID 51289830
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
N-benzyl-2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 75878483
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
N-[(3-methoxyphenyl)methyl]-2-phenyl-2-phenylsulfanylacetamide
CID 43001675

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate (CID 24750118) is methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate is COC(=O)N[C@H](/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccc(OC)c1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate?
The InChIKey is FNNWYZAENJFRJX-YKRMCXMESA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(23-14-16-9-6-5-7-10-16)19(21(25)28-3)20(24-22(26)29-4)17-11-8-12-18(13-17)27-2/h5-13,20,23H,14H2,1-4H3,(H,24,26)/b19-15-/t20-/m0/s1.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(S)-(methoxycarbonylamino)-(3-methoxyphenyl)methyl]but-2-enoate is sourced from PubChem (CID 24750118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).