methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

C16H24N4O4S — CID 19574848

IUPACmethyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C16H24N4O4S/c1-5-6-20-12(17)8-13(21)19-16(20)25-9-14(22)18-11(7-10(2)3)15(23)24-4/h5,8,10-11H,1,6-7,9,17H2,2-4H3,(H,18,22)
InChIKeyIMXNTAJAWYKQQQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.81
Rot. Bonds9

About methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate

methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 19574848) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID19574848
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Namemethyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESC=CCn1c(N)cc(=O)nc1SCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C16H24N4O4S/c1-5-6-20-12(17)8-13(21)19-16(20)25-9-14(22)18-11(7-10(2)3)15(23)24-4/h5,8,10-11H,1,6-7,9,17H2,2-4H3,(H,18,22)
InChIKeyIMXNTAJAWYKQQQ-UHFFFAOYSA-N
XLogP0.81
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
CID 5302136
(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 895520
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl (2S)-2-[[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8807548
methyl (2S)-2-[[2-[(4,6-diamino-3-cyano-2-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 25388111
methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
CID 42586745
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8684113
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
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 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate (CID 19574848) is methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is C=CCn1c(N)cc(=O)nc1SCC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is IMXNTAJAWYKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-5-6-20-12(17)8-13(21)19-16(20)25-9-14(22)18-11(7-10(2)3)15(23)24-4/h5,8,10-11H,1,6-7,9,17H2,2-4H3,(H,18,22).
What are the key properties of methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 368.46 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 19574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).