2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid

C12H15N3O5 — CID 115411602

IUPAC2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(N)CC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-20-6-2-3-7(12(18)19)9(4-6)15-11(17)8(13)5-10(14)16/h2-4,8H,5,13H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyHATNTPMOPGXTJZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.47
Rot. Bonds6

About 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid

2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid (PubChem CID 115411602) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
PubChem CID115411602
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(N)CC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-20-6-2-3-7(12(18)19)9(4-6)15-11(17)8(13)5-10(14)16/h2-4,8H,5,13H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyHATNTPMOPGXTJZ-UHFFFAOYSA-N
XLogP-0.47
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-4-methoxybutanoyl)amino]-4-methoxybenzoic acid
CID 115411605
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
4-chloro-2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61158455
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113
2-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 61157183
5-chloro-4-[(2,4-diamino-4-oxobutanoyl)amino]-2-methoxybenzoic acid
CID 61162189
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
CID 59438297
2-amino-3-methoxy-N-(5-methoxy-2-methylphenyl)propanamide
CID 114252735

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid (CID 115411602) is 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C(N)CC(N)=O)c1.
What is the InChIKey of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid?
The InChIKey is HATNTPMOPGXTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-6-2-3-7(12(18)19)9(4-6)15-11(17)8(13)5-10(14)16/h2-4,8H,5,13H2,1H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid?
2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).