2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid

C12H15N3O5 — CID 115411113

IUPAC2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)NC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-6(14-12(13)19)10(16)15-9-5-7(20-2)3-4-8(9)11(17)18/h3-6H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyWBVUXKGMQNMHIV-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.39
Rot. Bonds5

About 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid

2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid (PubChem CID 115411113) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
PubChem CID115411113
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C(C)NC(N)=O)c1
InChIInChI=1S/C12H15N3O5/c1-6(14-12(13)19)10(16)15-9-5-7(20-2)3-4-8(9)11(17)18/h3-6H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19)
InChIKeyWBVUXKGMQNMHIV-UHFFFAOYSA-N
XLogP0.39
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methoxybenzoic acid
CID 115411602
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
2-[(2-amino-4-methoxybutanoyl)amino]-4-methoxybenzoic acid
CID 115411605
2-(2-methylpropanoylamino)-4-(2-methylpropanoyloxy)benzoic acid
CID 59438297
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
5-methoxy-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 115412185
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
CID 81304860

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid (CID 115411113) is 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C(C)NC(N)=O)c1.
What is the InChIKey of 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid?
The InChIKey is WBVUXKGMQNMHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-6(14-12(13)19)10(16)15-9-5-7(20-2)3-4-8(9)11(17)18/h3-6H,1-2H3,(H,15,16)(H,17,18)(H3,13,14,19).
What are the key properties of 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid?
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).