[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C17H18N2O6 — CID 8730167

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc(=O)c2c1
InChIInChI=1S/C17H18N2O6/c1-8(2)14(15(21)19-17(18)23)25-16(22)13-7-11(20)10-6-9(3)4-5-12(10)24-13/h4-8,14H,1-3H3,(H3,18,19,21,23)/t14-/m0/s1
InChIKeyLYNGQDXRABTQRN-AWEZNQCLSA-N
MW346.34 g/mol
LogP1.48
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 8730167) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID8730167
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc(=O)c2c1
InChIInChI=1S/C17H18N2O6/c1-8(2)14(15(21)19-17(18)23)25-16(22)13-7-11(20)10-6-9(3)4-5-12(10)24-13/h4-8,14H,1-3H3,(H3,18,19,21,23)/t14-/m0/s1
InChIKeyLYNGQDXRABTQRN-AWEZNQCLSA-N
XLogP1.48
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555518
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384423
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384426
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384446
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384410
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384454
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730505
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730127

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 8730167) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc(=O)c2c1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is LYNGQDXRABTQRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-8(2)14(15(21)19-17(18)23)25-16(22)13-7-11(20)10-6-9(3)4-5-12(10)24-13/h4-8,14H,1-3H3,(H3,18,19,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8730167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).