2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid

C14H18N2O4 — CID 82043438

IUPAC2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)16-13(18)8-7-12(17)15-10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyGJJHORZCWCAKEP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.30
Rot. Bonds6

About 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid

2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 82043438) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID82043438
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)16-13(18)8-7-12(17)15-10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyGJJHORZCWCAKEP-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 90995099
2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
CID 45126619
2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 90778667
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883354
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
N-(4-methylphenyl)-3-(2-methylpropylamino)propanamide
CID 109012816
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
N-(4-methylphenyl)-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 94322030
N-(4-methylphenyl)pentanamide
CID 3662375
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid (CID 82043438) is 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid is Cc1ccc(NC(=O)CCC(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is GJJHORZCWCAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)16-13(18)8-7-12(17)15-10(2)14(19)20/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid?
2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 82043438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).