(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid

C15H23N3O3 — CID 114326702

IUPAC(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccnc(CN)c1)CC(=O)O
InChIInChI=1S/C15H23N3O3/c1-10(2)5-11(6-14(19)20)9-18-15(21)12-3-4-17-13(7-12)8-16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVISDQUADULSAIJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.41
Rot. Bonds8

About (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid

(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 114326702) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
PubChem CID114326702
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ccnc(CN)c1)CC(=O)O
InChIInChI=1S/C15H23N3O3/c1-10(2)5-11(6-14(19)20)9-18-15(21)12-3-4-17-13(7-12)8-16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyVISDQUADULSAIJ-UHFFFAOYSA-N
XLogP1.41
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)pyridine-4-carboxamide
CID 104844539
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(4-amino-3-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493525
3-[[(3-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494736
(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104742465
2-(aminomethyl)-N-(3,3-difluoro-2-hydroxypropyl)pyridine-4-carboxamide
CID 104844460
2-(aminomethyl)-N-(2-hydroxy-3-methoxypropyl)pyridine-4-carboxamide
CID 113277862
2-(aminomethyl)-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 114326595
N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
2-(aminomethyl)-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
CID 114326601

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid (CID 114326702) is (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1ccnc(CN)c1)CC(=O)O.
What is the InChIKey of (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is VISDQUADULSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10(2)5-11(6-14(19)20)9-18-15(21)12-3-4-17-13(7-12)8-16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 114326702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).