[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C21H23N3O6 — CID 7617233

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6/c1-13(2)19(24-21(27)23-14-6-4-3-5-7-14)20(26)28-11-18(25)22-15-8-9-16-17(10-15)30-12-29-16/h3-10,13,19H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m0/s1
InChIKeyZVKZAQXJNQQEBM-IBGZPJMESA-N
MW413.43 g/mol
LogP2.74
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617233) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617233
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6/c1-13(2)19(24-21(27)23-14-6-4-3-5-7-14)20(26)28-11-18(25)22-15-8-9-16-17(10-15)30-12-29-16/h3-10,13,19H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m0/s1
InChIKeyZVKZAQXJNQQEBM-IBGZPJMESA-N
XLogP2.74
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55344449
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617233) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is ZVKZAQXJNQQEBM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(2)19(24-21(27)23-14-6-4-3-5-7-14)20(26)28-11-18(25)22-15-8-9-16-17(10-15)30-12-29-16/h3-10,13,19H,11-12H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 413.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).