(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid

C19H19NO6 — CID 8016170

IUPAC(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
SMILESCc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c12
InChIInChI=1S/C19H19NO6/c1-8-5-13-16(17-15(8)9(2)7-25-17)10(3)12(19(24)26-13)6-14(21)20-11(4)18(22)23/h5,7,11H,6H2,1-4H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyYNGLNAKQBJSSGA-NSHDSACASA-N
MW357.36 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid (PubChem CID 8016170) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
PubChem CID8016170
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
SMILESCc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c12
InChIInChI=1S/C19H19NO6/c1-8-5-13-16(17-15(8)9(2)7-25-17)10(3)12(19(24)26-13)6-14(21)20-11(4)18(22)23/h5,7,11H,6H2,1-4H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyYNGLNAKQBJSSGA-NSHDSACASA-N
XLogP2.60
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid (CID 8016170) is (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid is Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](C)C(=O)O)c(C)c12.
What is the InChIKey of (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The InChIKey is YNGLNAKQBJSSGA-NSHDSACASA-N. The full InChI is InChI=1S/C19H19NO6/c1-8-5-13-16(17-15(8)9(2)7-25-17)10(3)12(19(24)26-13)6-14(21)20-11(4)18(22)23/h5,7,11H,6H2,1-4H3,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid has a molecular weight of 357.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 8016170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).