(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate

C14H20N3O5S- — CID 2041726

IUPAC(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate
SMILESCCCCn1c(O)c(/C=N/[C@@H](CCSC)C(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,19H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/p-1/b15-8+/t10-/m0/s1
InChIKeyXAZPZWFMCFLTAL-CYANDVJASA-M
MW342.40 g/mol
LogP-0.67
Rot. Bonds9

About (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate

(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate (PubChem CID 2041726) has the molecular formula C14H20N3O5S- and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate
PubChem CID2041726
Molecular FormulaC14H20N3O5S-
Molecular Weight342.40 g/mol
Exact Mass342.11
IUPAC Name(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate
SMILESCCCCn1c(O)c(/C=N/[C@@H](CCSC)C(=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,19H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/p-1/b15-8+/t10-/m0/s1
InChIKeyXAZPZWFMCFLTAL-CYANDVJASA-M
XLogP-0.67
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate (CID 2041726) is (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate is CCCCn1c(O)c(/C=N/[C@@H](CCSC)C(=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate?
The InChIKey is XAZPZWFMCFLTAL-CYANDVJASA-M. The full InChI is InChI=1S/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,19H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/p-1/b15-8+/t10-/m0/s1.
What are the key properties of (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate?
(2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate has a molecular weight of 342.40 g/mol, XLogP of -0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2041726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).