5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid

C13H17N3O4 — CID 64895797

IUPAC5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H17N3O4/c1-8(17)15-9-2-4-10(5-3-9)16-13(20)11(14)6-7-12(18)19/h2-5,11H,6-7,14H2,1H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyUSHRFNUSOZOOAW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.78
Rot. Bonds6

About 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid

5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid (PubChem CID 64895797) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
PubChem CID64895797
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H17N3O4/c1-8(17)15-9-2-4-10(5-3-9)16-13(20)11(14)6-7-12(18)19/h2-5,11H,6-7,14H2,1H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyUSHRFNUSOZOOAW-UHFFFAOYSA-N
XLogP0.78
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
4-amino-5-[[6-(dimethylamino)-3-pyridinyl]amino]-5-oxopentanoic acid
CID 64894459
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
4-amino-5-oxo-5-[4-(1,3-thiazol-2-yl)anilino]pentanoic acid
CID 64888719
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid
CID 64897152

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid?
The IUPAC name of 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid (CID 64895797) is 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid?
The canonical SMILES for 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid is CC(=O)Nc1ccc(NC(=O)C(N)CCC(=O)O)cc1.
What is the InChIKey of 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid?
The InChIKey is USHRFNUSOZOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(17)15-9-2-4-10(5-3-9)16-13(20)11(14)6-7-12(18)19/h2-5,11H,6-7,14H2,1H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid?
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 64895797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).