(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate

C18H20NO6- — CID 7082355

IUPAC(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPLXLRVAXHPNNEE-INIZCTEOSA-M
MW346.36 g/mol
LogP0.68
Rot. Bonds6

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

(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate (PubChem CID 7082355) has the molecular formula C18H20NO6- and a molecular weight of 346.36 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
PubChem CID7082355
Molecular FormulaC18H20NO6-
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
SMILESCc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)cc2oc1=O
InChIInChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1
InChIKeyPLXLRVAXHPNNEE-INIZCTEOSA-M
XLogP0.68
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
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
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
(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
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
(2R)-3-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]butanoate
CID 9157229
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157139
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate (CID 7082355) is (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate is Cc1c(C)c2ccc(OCC(=O)N[C@H](C(=O)[O-])C(C)C)cc2oc1=O.
What is the InChIKey of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate?
The InChIKey is PLXLRVAXHPNNEE-INIZCTEOSA-M. The full InChI is InChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate?
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate has a molecular weight of 346.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 7082355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).