(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate

C20H21NO5 — CID 56642560

IUPAC(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1cc2c(COC(=O)[C@@H](N)C(C)C)cc(=O)oc2c2ccccc12
InChIInChI=1S/C20H21NO5/c1-11(2)18(21)20(23)25-10-12-8-17(22)26-19-14-7-5-4-6-13(14)16(24-3)9-15(12)19/h4-9,11,18H,10,21H2,1-3H3/t18-/m0/s1
InChIKeyRTRVYEAINWLWKD-SFHVURJKSA-N
MW355.39 g/mol
LogP2.98
Rot. Bonds5

About (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate

(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 56642560) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate
PubChem CID56642560
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCOc1cc2c(COC(=O)[C@@H](N)C(C)C)cc(=O)oc2c2ccccc12
InChIInChI=1S/C20H21NO5/c1-11(2)18(21)20(23)25-10-12-8-17(22)26-19-14-7-5-4-6-13(14)16(24-3)9-15(12)19/h4-9,11,18H,10,21H2,1-3H3/t18-/m0/s1
InChIKeyRTRVYEAINWLWKD-SFHVURJKSA-N
XLogP2.98
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methoxybenzo[h]chromen-2-one
CID 54705476
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 132573092
(2-oxochromen-4-yl)methyl 2-methylbutanoate
CID 170264587
(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 14100498
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926558
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806445
(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51898667
[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381055
[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381057

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate (CID 56642560) is (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate is COc1cc2c(COC(=O)[C@@H](N)C(C)C)cc(=O)oc2c2ccccc12.
What is the InChIKey of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is RTRVYEAINWLWKD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11(2)18(21)20(23)25-10-12-8-17(22)26-19-14-7-5-4-6-13(14)16(24-3)9-15(12)19/h4-9,11,18H,10,21H2,1-3H3/t18-/m0/s1.
What are the key properties of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate?
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 355.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 56642560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).