methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate

C16H24N2O4 — CID 120591892

IUPACmethyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)CC(CN)OC)c1ccccc1
InChIInChI=1S/C16H24N2O4/c1-21-13(11-17)10-15(19)18-14(8-9-16(20)22-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3,(H,18,19)
InChIKeyVUQVAGXDVAKBMR-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.16
Rot. Bonds9

About methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate

methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate (PubChem CID 120591892) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
PubChem CID120591892
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)CC(CN)OC)c1ccccc1
InChIInChI=1S/C16H24N2O4/c1-21-13(11-17)10-15(19)18-14(8-9-16(20)22-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3,(H,18,19)
InChIKeyVUQVAGXDVAKBMR-UHFFFAOYSA-N
XLogP1.16
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-methoxy-N-(3-methyl-1-phenylbutyl)butanamide
CID 103154671
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
CID 154856523
4-amino-3-methoxy-N-(2-phenoxy-1-phenylethyl)butanamide
CID 120592001
methyl 4-[4-(methylamino)butanoylamino]-4-phenylbutanoate
CID 119777925
4-amino-3-methoxy-N-(1-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 120595471
4-amino-N-(2-cyclohexyl-1-phenylethyl)-3-methoxybutanamide
CID 120591337
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 4-[[2-(cyclopropylmethylamino)acetyl]amino]-4-phenylbutanoate;hydrochloride
CID 119777938
4-amino-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591390
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
4-amino-N-(3,3-diphenylpropyl)-3-methoxybutanamide;hydrochloride
CID 120586575

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate?
The IUPAC name of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate (CID 120591892) is methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate?
The canonical SMILES for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate is COC(=O)CCC(NC(=O)CC(CN)OC)c1ccccc1.
What is the InChIKey of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate?
The InChIKey is VUQVAGXDVAKBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-21-13(11-17)10-15(19)18-14(8-9-16(20)22-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate?
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate has a molecular weight of 308.38 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate is sourced from PubChem (CID 120591892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).