methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate

C15H21N5O3S — CID 25388111

IUPACmethyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(N)cc(N)c1C#N
InChIInChI=1S/C15H21N5O3S/c1-8(2)4-11(15(22)23-3)19-13(21)7-24-14-9(6-16)10(17)5-12(18)20-14/h5,8,11H,4,7H2,1-3H3,(H,19,21)(H4,17,18,20)/t11-/m0/s1
InChIKeyPLXXICQBIDRPBF-NSHDSACASA-N
MW351.43 g/mol
LogP0.91
Rot. Bonds7

About methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate (PubChem CID 25388111) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
PubChem CID25388111
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Namemethyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(N)cc(N)c1C#N
InChIInChI=1S/C15H21N5O3S/c1-8(2)4-11(15(22)23-3)19-13(21)7-24-14-9(6-16)10(17)5-12(18)20-14/h5,8,11H,4,7H2,1-3H3,(H,19,21)(H4,17,18,20)/t11-/m0/s1
InChIKeyPLXXICQBIDRPBF-NSHDSACASA-N
XLogP0.91
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
4,6-diamino-2-(2-bromoprop-2-enylsulfanyl)pyridine-3-carbonitrile
CID 47068542
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
N-[(2S)-butan-2-yl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 40501036
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076
methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 19574848
methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 4133669
methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 118705831

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate (CID 25388111) is methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSc1nc(N)cc(N)c1C#N.
What is the InChIKey of methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
The InChIKey is PLXXICQBIDRPBF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-8(2)4-11(15(22)23-3)19-13(21)7-24-14-9(6-16)10(17)5-12(18)20-14/h5,8,11H,4,7H2,1-3H3,(H,19,21)(H4,17,18,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate has a molecular weight of 351.43 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 25388111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).