(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate

C24H32NO6- — CID 7083972

IUPAC(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)N[C@H](CCCC)C(=O)[O-])cc2oc1=O
InChIInChI=1S/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1
InChIKeyCPRSRMRUJNBZRN-HXUWFJFHSA-M
MW430.52 g/mol
LogP3.03
Rot. Bonds13

About (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate

(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate (PubChem CID 7083972) has the molecular formula C24H32NO6- and a molecular weight of 430.52 g/mol. Its IUPAC name is (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate.

Molecular Properties

Compound Name(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
PubChem CID7083972
Molecular FormulaC24H32NO6-
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
SMILESCCCCCCc1c(C)c2ccc(OCC(=O)N[C@H](CCCC)C(=O)[O-])cc2oc1=O
InChIInChI=1S/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1
InChIKeyCPRSRMRUJNBZRN-HXUWFJFHSA-M
XLogP3.03
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate
CID 7083970
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
(2S)-2-(4-methyl-2-oxo-3-pentylchromen-7-yl)oxybutanoate
CID 7101778
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
(2R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoate
CID 7086444
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-[4-methyl-3-(3-methylbutyl)-2-oxochromen-7-yl]oxyacetamide
CID 904599
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate?
The IUPAC name of (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate (CID 7083972) is (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate.
What is the SMILES notation for (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate?
The canonical SMILES for (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate is CCCCCCc1c(C)c2ccc(OCC(=O)N[C@H](CCCC)C(=O)[O-])cc2oc1=O.
What is the InChIKey of (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate?
The InChIKey is CPRSRMRUJNBZRN-HXUWFJFHSA-M. The full InChI is InChI=1S/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)/p-1/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate?
(2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate has a molecular weight of 430.52 g/mol, XLogP of 3.03, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]hexanoate is sourced from PubChem (CID 7083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).