4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C16H18N2O4 — CID 5049229

IUPAC4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-10-12(8-14(22-10)16(20)21)9-18-15(19)13(17)7-11-5-3-2-4-6-11/h2-6,8,13H,7,9,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyAMBHIHYUILDKME-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.47
Rot. Bonds6

About 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 5049229) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID5049229
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C16H18N2O4/c1-10-12(8-14(22-10)16(20)21)9-18-15(19)13(17)7-11-5-3-2-4-6-11/h2-6,8,13H,7,9,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyAMBHIHYUILDKME-UHFFFAOYSA-N
XLogP1.47
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-phenylpropanamide
CID 103795817
2-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119835445
2-amino-N-[(3-aminophenyl)methyl]-3-phenylpropanamide
CID 110483800
4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-N,N-dimethylbenzamide
CID 119277683
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide
CID 104941410
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 119286568
2-amino-N-[[4-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119286541
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 5049229) is 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is AMBHIHYUILDKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-12(8-14(22-10)16(20)21)9-18-15(19)13(17)7-11-5-3-2-4-6-11/h2-6,8,13H,7,9,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 5049229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).