(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid

C15H22N2O3S — CID 65493692

IUPAC(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CSc1ccncc1)CC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(2)7-12(8-15(19)20)9-17-14(18)10-21-13-3-5-16-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyCUBZBHQSEGPUED-LBPRGKRZSA-N
MW310.42 g/mol
LogP2.43
Rot. Bonds9

About (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid

(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid (PubChem CID 65493692) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid
PubChem CID65493692
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)CSc1ccncc1)CC(=O)O
InChIInChI=1S/C15H22N2O3S/c1-11(2)7-12(8-15(19)20)9-17-14(18)10-21-13-3-5-16-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyCUBZBHQSEGPUED-LBPRGKRZSA-N
XLogP2.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
3-methyl-2-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]butanoic acid
CID 65220146
N-[(2R)-2-(ethylamino)propyl]-2-pyridin-4-ylsulfanylacetamide;hydrochloride
CID 120650682
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 43354856
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 66462020
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid (CID 65493692) is (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)CSc1ccncc1)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid?
The InChIKey is CUBZBHQSEGPUED-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(2)7-12(8-15(19)20)9-17-14(18)10-21-13-3-5-16-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid?
(3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[[(2-pyridin-4-ylsulfanylacetyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 65493692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).