ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate

C26H31N3O8 — CID 19691679

IUPACethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)C(CO)NC(=O)c2ccc(/C(N)=N\C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C26H31N3O8/c1-4-35-22(31)15-36-20-11-9-17(10-12-20)23(32)21(13-30)28-25(33)19-7-5-18(6-8-19)24(27)29-26(34)37-14-16(2)3/h5-12,16,21,30H,4,13-15H2,1-3H3,(H,28,33)(H2,27,29,34)
InChIKeyLKZWANCKFKYCOO-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.10
Rot. Bonds12

About ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate

ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate (PubChem CID 19691679) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
PubChem CID19691679
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Nameethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)C(CO)NC(=O)c2ccc(/C(N)=N\C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C26H31N3O8/c1-4-35-22(31)15-36-20-11-9-17(10-12-20)23(32)21(13-30)28-25(33)19-7-5-18(6-8-19)24(27)29-26(34)37-14-16(2)3/h5-12,16,21,30H,4,13-15H2,1-3H3,(H,28,33)(H2,27,29,34)
InChIKeyLKZWANCKFKYCOO-UHFFFAOYSA-N
XLogP2.10
TPSA166.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
CID 142661754
4-(2-amino-2-oxoethoxy)-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 104981373
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
ethyl 2-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]phenoxy]acetate
CID 54020369
N-[(2S)-butan-2-yl]-4-(2-methylpropoxy)benzamide
CID 41370977
4-ethoxy-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246765
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
propan-2-yl 2-[4-[2-[6-[(Z)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11306772
ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate
CID 139663289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate (CID 19691679) is ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)C(CO)NC(=O)c2ccc(/C(N)=N\C(=O)OCC(C)C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?
The InChIKey is LKZWANCKFKYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-4-35-22(31)15-36-20-11-9-17(10-12-20)23(32)21(13-30)28-25(33)19-7-5-18(6-8-19)24(27)29-26(34)37-14-16(2)3/h5-12,16,21,30H,4,13-15H2,1-3H3,(H,28,33)(H2,27,29,34).
What are the key properties of ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate?
ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate has a molecular weight of 513.55 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate is sourced from PubChem (CID 19691679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).