3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid

C13H18N2O4 — CID 81065273

IUPAC3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid
SMILESCCC(CNc1ccnc(C(=O)OC)c1)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-9(6-12(16)17)8-15-10-4-5-14-11(7-10)13(18)19-2/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVYYZDNIICVLLIT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds7

About 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid

3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid (PubChem CID 81065273) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid
PubChem CID81065273
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid
SMILESCCC(CNc1ccnc(C(=O)OC)c1)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-9(6-12(16)17)8-15-10-4-5-14-11(7-10)13(18)19-2/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVYYZDNIICVLLIT-UHFFFAOYSA-N
XLogP1.78
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750
methyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 106170716
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
methyl 4-[(2-ethyl-2-hydroxybutyl)amino]pyridine-2-carboxylate
CID 66285885
methyl 4-(1-aminobutan-2-ylamino)pyridine-2-carboxylate
CID 66286519
methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
methyl 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyridine-2-carboxylate
CID 103844394
methyl 4-[(1-hydroxycycloheptyl)methylamino]pyridine-2-carboxylate
CID 66287095
methyl 4-[(5-ethylthiophen-2-yl)methylamino]pyridine-2-carboxylate
CID 103702630
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid (CID 81065273) is 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid is CCC(CNc1ccnc(C(=O)OC)c1)CC(=O)O.
What is the InChIKey of 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid?
The InChIKey is VYYZDNIICVLLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-9(6-12(16)17)8-15-10-4-5-14-11(7-10)13(18)19-2/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid?
3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxycarbonyl-4-pyridinyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81065273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).