methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate

C16H23N3O5 — CID 120587768

IUPACmethyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CC(CN)OC)cc1
InChIInChI=1S/C16H23N3O5/c1-23-13(10-17)9-14(20)19-12-5-3-11(4-6-12)16(22)18-8-7-15(21)24-2/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyFMNFSYZAJACKHU-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.28
Rot. Bonds9

About methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate

methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate (PubChem CID 120587768) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
PubChem CID120587768
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CC(CN)OC)cc1
InChIInChI=1S/C16H23N3O5/c1-23-13(10-17)9-14(20)19-12-5-3-11(4-6-12)16(22)18-8-7-15(21)24-2/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyFMNFSYZAJACKHU-UHFFFAOYSA-N
XLogP0.28
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
4-[(4-amino-3-methoxybutanoyl)amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
CID 120588562
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
ethyl N-[4-[(4-amino-3-methoxybutanoyl)amino]phenyl]carbamate
CID 103154656
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)butanamide;hydrochloride
CID 120587425
4-amino-3-methoxy-N-(4-propylphenyl)butanamide
CID 103154337
4-amino-3-methoxy-N-(4-methylsulfonylphenyl)butanamide
CID 103154230
4-amino-N-(4-butan-2-ylphenyl)-3-methoxybutanamide
CID 103154546
3-[(4-amino-3-methoxybutanoyl)amino]-N-ethyl-4-methylbenzamide
CID 103154850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate (CID 120587768) is methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)CC(CN)OC)cc1.
What is the InChIKey of methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate?
The InChIKey is FMNFSYZAJACKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-23-13(10-17)9-14(20)19-12-5-3-11(4-6-12)16(22)18-8-7-15(21)24-2/h3-6,13H,7-10,17H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate?
methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate has a molecular weight of 337.38 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate is sourced from PubChem (CID 120587768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).