2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid

C18H19NO8 — CID 71949431

IUPAC2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
SMILESCc1c(C)c2ccc(OCC(=O)NC(CCC(=O)O)C(=O)O)cc2oc1=O
InChIInChI=1S/C18H19NO8/c1-9-10(2)18(25)27-14-7-11(3-4-12(9)14)26-8-15(20)19-13(17(23)24)5-6-16(21)22/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYMXKOWRFMPMQQY-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.22
Rot. Bonds8

About 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid

2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid (PubChem CID 71949431) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
PubChem CID71949431
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
SMILESCc1c(C)c2ccc(OCC(=O)NC(CCC(=O)O)C(=O)O)cc2oc1=O
InChIInChI=1S/C18H19NO8/c1-9-10(2)18(25)27-14-7-11(3-4-12(9)14)26-8-15(20)19-13(17(23)24)5-6-16(21)22/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyYMXKOWRFMPMQQY-UHFFFAOYSA-N
XLogP1.22
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
CID 124931882
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083972
(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid (CID 71949431) is 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid is Cc1c(C)c2ccc(OCC(=O)NC(CCC(=O)O)C(=O)O)cc2oc1=O.
What is the InChIKey of 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid?
The InChIKey is YMXKOWRFMPMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8/c1-9-10(2)18(25)27-14-7-11(3-4-12(9)14)26-8-15(20)19-13(17(23)24)5-6-16(21)22/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid?
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid has a molecular weight of 377.35 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid is sourced from PubChem (CID 71949431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).