[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

C17H19NO5 — CID 7785481

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5/c1-10(2)11(3)18-15(19)9-22-16(20)13-8-12-6-4-5-7-14(12)23-17(13)21/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyQVSSXPBKDJDRRH-NSHDSACASA-N
MW317.34 g/mol
LogP2.11
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7785481) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7785481
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H19NO5/c1-10(2)11(3)18-15(19)9-22-16(20)13-8-12-6-4-5-7-14(12)23-17(13)21/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyQVSSXPBKDJDRRH-NSHDSACASA-N
XLogP2.11
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 9290349
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2353597
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7785481) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is CC(C)[C@H](C)NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is QVSSXPBKDJDRRH-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO5/c1-10(2)11(3)18-15(19)9-22-16(20)13-8-12-6-4-5-7-14(12)23-17(13)21/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7785481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).