2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid

C18H22N4O3 — CID 90035544

IUPAC2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
SMILESCCC(CN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-3-12(18(24)25)11-22(16-6-4-5-9-21-16)17(23)13-7-8-15(20-2)14(19)10-13/h4-10,12,20H,3,11,19H2,1-2H3,(H,24,25)
InChIKeyLKWRLWQABMNKEP-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.46
Rot. Bonds7

About 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid

2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid (PubChem CID 90035544) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
PubChem CID90035544
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid
SMILESCCC(CN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-3-12(18(24)25)11-22(16-6-4-5-9-21-16)17(23)13-7-8-15(20-2)14(19)10-13/h4-10,12,20H,3,11,19H2,1-2H3,(H,24,25)
InChIKeyLKWRLWQABMNKEP-UHFFFAOYSA-N
XLogP2.46
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid?
The IUPAC name of 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid (CID 90035544) is 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid is CCC(CN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1)C(=O)O.
What is the InChIKey of 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid?
The InChIKey is LKWRLWQABMNKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-12(18(24)25)11-22(16-6-4-5-9-21-16)17(23)13-7-8-15(20-2)14(19)10-13/h4-10,12,20H,3,11,19H2,1-2H3,(H,24,25).
What are the key properties of 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid?
2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]methyl]butanoic acid is sourced from PubChem (CID 90035544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).