methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate

C14H21N3O3S — CID 43299696

IUPACmethyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccncc1N
InChIInChI=1S/C14H21N3O3S/c1-9(2)6-11(14(19)20-3)17-13(18)8-21-12-4-5-16-7-10(12)15/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,17,18)
InChIKeyLAFPOLGLMWHRQX-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.46
Rot. Bonds7

About methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate (PubChem CID 43299696) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
PubChem CID43299696
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccncc1N
InChIInChI=1S/C14H21N3O3S/c1-9(2)6-11(14(19)20-3)17-13(18)8-21-12-4-5-16-7-10(12)15/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,17,18)
InChIKeyLAFPOLGLMWHRQX-UHFFFAOYSA-N
XLogP1.46
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 43299915
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methoxyethyl)acetamide
CID 43299918
2-[(3-amino-4-pyridinyl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 43299539
2-[(3-amino-4-pyridinyl)sulfanyl]-N-propylacetamide
CID 43300145
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43299864
methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 25388111
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 43299634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate (CID 43299696) is methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1ccncc1N.
What is the InChIKey of methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The InChIKey is LAFPOLGLMWHRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)6-11(14(19)20-3)17-13(18)8-21-12-4-5-16-7-10(12)15/h4-5,7,9,11H,6,8,15H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate has a molecular weight of 311.41 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 43299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).