(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid

C14H18N2O4 — CID 107821277

IUPAC(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-2-4-10(5-3-9)6-7-13(18)16-11(14(19)20)8-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyBHJOXMZWMMYLDO-LLVKDONJSA-N
MW278.31 g/mol
LogP0.37
Rot. Bonds7

About (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid (PubChem CID 107821277) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
PubChem CID107821277
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-2-4-10(5-3-9)6-7-13(18)16-11(14(19)20)8-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyBHJOXMZWMMYLDO-LLVKDONJSA-N
XLogP0.37
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Aspartame
CID 134601
Phenylacetylglutamine
CID 92258
N-Acetyl-L-phenylalanine
CID 74839
Neotame
CID 9810996
Sacubitrilat
CID 10430040
L-Phenylalanyl-L-alanine
CID 5488196
N-((2R)-4-(Hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl)-L-alanine
CID 123982
Afalanine
CID 2000
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
CID 119494

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid (CID 107821277) is (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid is Cc1ccc(CCC(=O)N[C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The InChIKey is BHJOXMZWMMYLDO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-2-4-10(5-3-9)6-7-13(18)16-11(14(19)20)8-12(15)17/h2-5,11H,6-8H2,1H3,(H2,15,17)(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107821277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).