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

C20H22NO7- — CID 7095210

IUPAC(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
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)/p-1/t11-/m0/s1
InChIKeyIGGKDNNZVYVMSK-NSHDSACASA-M
MW388.40 g/mol
LogP0.84
Rot. Bonds5

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

(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate (PubChem CID 7095210) has the molecular formula C20H22NO7- and a molecular weight of 388.40 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]propanoate.

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]propanoate
PubChem CID7095210
Molecular FormulaC20H22NO7-
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
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)/p-1/t11-/m0/s1
InChIKeyIGGKDNNZVYVMSK-NSHDSACASA-M
XLogP0.84
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-(1-hydroxypropan-2-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 123132743
4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
CID 73256465
methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
CID 52905114
2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831
methyl 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 163088526
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 96544484
N-(1H-indol-4-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 71754935
(2S)-2-[[2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]acetyl]amino]butanoic acid
CID 40853879
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
2-[[2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]acetyl]amino]-3-methylpentanoic acid
CID 73256672

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]propanoate?
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]propanoate (CID 7095210) is (2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate.
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]propanoate?
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]propanoate 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]propanoate?
The InChIKey is IGGKDNNZVYVMSK-NSHDSACASA-M. 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)/p-1/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]propanoate?
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate has a molecular weight of 388.40 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]propanoate is sourced from PubChem (CID 7095210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).