(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C17H16N2O3 — CID 6934996

IUPAC(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C17H16N2O3/c1-3-9(2)13-11(8-18)16(19)22-15-10-6-4-5-7-12(10)21-17(20)14(13)15/h4-7,9,13H,3,19H2,1-2H3/t9-,13+/m1/s1
InChIKeyPISQAJRNAMSGQT-RNCFNFMXSA-N
MW296.33 g/mol
LogP3.01
Rot. Bonds2

About (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 6934996) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID6934996
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIInChI=1S/C17H16N2O3/c1-3-9(2)13-11(8-18)16(19)22-15-10-6-4-5-7-12(10)21-17(20)14(13)15/h4-7,9,13H,3,19H2,1-2H3/t9-,13+/m1/s1
InChIKeyPISQAJRNAMSGQT-RNCFNFMXSA-N
XLogP3.01
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 697860
2-amino-4-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2855827
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(furan-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 699303
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966
(4R)-2-amino-4-(2,3-diethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1391170
2-amino-4-(1-methylindol-3-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 139228785

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 6934996) is (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21.
What is the InChIKey of (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is PISQAJRNAMSGQT-RNCFNFMXSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-9(2)13-11(8-18)16(19)22-15-10-6-4-5-7-12(10)21-17(20)14(13)15/h4-7,9,13H,3,19H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[(2R)-butan-2-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 6934996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).