(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid

C20H23NO7 — CID 7095211

IUPAC(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C20H23NO7/c1-10-7-16(23)27-18-12-5-6-20(3,4)28-13(12)8-14(17(10)18)26-9-15(22)21-11(2)19(24)25/h7-8,11H,5-6,9H2,1-4H3,(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyIGGKDNNZVYVMSK-NSHDSACASA-N
MW389.40 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid

(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (PubChem CID 7095211) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
PubChem CID7095211
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3
InChIInChI=1S/C20H23NO7/c1-10-7-16(23)27-18-12-5-6-20(3,4)28-13(12)8-14(17(10)18)26-9-15(22)21-11(2)19(24)25/h7-8,11H,5-6,9H2,1-4H3,(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyIGGKDNNZVYVMSK-NSHDSACASA-N
XLogP2.17
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid (CID 7095211) is (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3.
What is the InChIKey of (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
The InChIKey is IGGKDNNZVYVMSK-NSHDSACASA-N. The full InChI is InChI=1S/C20H23NO7/c1-10-7-16(23)27-18-12-5-6-20(3,4)28-13(12)8-14(17(10)18)26-9-15(22)21-11(2)19(24)25/h7-8,11H,5-6,9H2,1-4H3,(H,21,22)(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid?
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid has a molecular weight of 389.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 7095211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).