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

C15H21N3O4 — CID 119277505

IUPACmethyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCCN)cc1
InChIInChI=1S/C15H21N3O4/c1-22-14(20)8-10-17-15(21)11-4-6-12(7-5-11)18-13(19)3-2-9-16/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19)
InChIKeyGVNPONGVAIDXTE-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.66
Rot. Bonds8

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

methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate (PubChem CID 119277505) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
PubChem CID119277505
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCCN)cc1
InChIInChI=1S/C15H21N3O4/c1-22-14(20)8-10-17-15(21)11-4-6-12(7-5-11)18-13(19)3-2-9-16/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19)
InChIKeyGVNPONGVAIDXTE-UHFFFAOYSA-N
XLogP0.66
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
CID 120587768
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315
N,N'-bis[4-(2-methoxyethylcarbamoyl)phenyl]hexanediamide
CID 17218594
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
4-(4-aminobutanoylamino)-N-(2-phenylethyl)benzamide
CID 119303517
methyl 3-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoyl]amino]propanoate;hydrochloride
CID 119277502
N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate (CID 119277505) is methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)CCCN)cc1.
What is the InChIKey of methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?
The InChIKey is GVNPONGVAIDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-14(20)8-10-17-15(21)11-4-6-12(7-5-11)18-13(19)3-2-9-16/h4-7H,2-3,8-10,16H2,1H3,(H,17,21)(H,18,19).
What are the key properties of methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate?
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate has a molecular weight of 307.35 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 119277505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).