(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid

C14H21N3O3 — CID 104742465

IUPAC(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ncccc1N)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)6-10(7-12(18)19)8-17-14(20)13-11(15)4-3-5-16-13/h3-5,9-10H,6-8,15H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBFBJKCFELNYEOW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds7

About (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 104742465) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID104742465
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1ncccc1N)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)6-10(7-12(18)19)8-17-14(20)13-11(15)4-3-5-16-13/h3-5,9-10H,6-8,15H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBFBJKCFELNYEOW-UHFFFAOYSA-N
XLogP1.53
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminopyridine-2-carbonyl)amino]-3-methoxybutanoic acid
CID 103157050
3-amino-N-(2-phenylpropyl)pyridine-2-carboxamide
CID 104742039
3-amino-N-[2-(2-hydroxyethyl)pentyl]pyridine-2-carboxamide
CID 114145530
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
methyl 2-[(3-aminopyridine-2-carbonyl)amino]-4-methylpentanoate
CID 104741240
3-amino-N-(2,2-dichloroethyl)pyridine-2-carboxamide
CID 130551892
3-amino-N-(2,2-difluoroethyl)pyridine-2-carboxamide
CID 104742724
3-[(3-aminopyridine-2-carbonyl)amino]pentanoic acid
CID 104742756
(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
(3S)-3-[[[2-(aminomethyl)pyridine-4-carbonyl]amino]methyl]-5-methylhexanoic acid
CID 114326702
3-[(3-aminopyridine-2-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 104742758
(2R)-2-[(3-aminopyridine-2-carbonyl)amino]propanoic acid
CID 104742099

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 104742465) is (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1ncccc1N)CC(=O)O.
What is the InChIKey of (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is BFBJKCFELNYEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)6-10(7-12(18)19)8-17-14(20)13-11(15)4-3-5-16-13/h3-5,9-10H,6-8,15H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3-aminopyridine-2-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).