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

C14H18N2O4 — CID 43357198

IUPAC4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCC(=O)NC(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)
InChIKeyBHJOXMZWMMYLDO-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.37
Rot. Bonds7

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

4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid (PubChem CID 43357198) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
PubChem CID43357198
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCC(=O)NC(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)
InChIKeyBHJOXMZWMMYLDO-UHFFFAOYSA-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

(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid (CID 43357198) is 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid is Cc1ccc(CCC(=O)NC(CC(N)=O)C(=O)O)cc1.
What is the InChIKey of 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
The InChIKey is BHJOXMZWMMYLDO-UHFFFAOYSA-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).
What are the key properties of 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid?
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 4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43357198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).