[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C18H27N3O6S — CID 7870395

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)C(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-12(2)13(3)20-17(23)11-27-18(24)9-10-19-28(25,26)16-7-5-15(6-8-16)21-14(4)22/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyUXDZBNDRLLLMQU-CYBMUJFWSA-N
MW413.50 g/mol
LogP1.02
Rot. Bonds10

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 7870395) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID7870395
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)C(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-12(2)13(3)20-17(23)11-27-18(24)9-10-19-28(25,26)16-7-5-15(6-8-16)21-14(4)22/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,23)(H,21,22)/t13-/m1/s1
InChIKeyUXDZBNDRLLLMQU-CYBMUJFWSA-N
XLogP1.02
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 40855373
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30666166
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738856
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
methyl (2R)-3-[(4-acetamidophenyl)sulfonylamino]-2-methylpropanoate
CID 96543237

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 7870395) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@H](C)C(C)C)cc1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is UXDZBNDRLLLMQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-12(2)13(3)20-17(23)11-27-18(24)9-10-19-28(25,26)16-7-5-15(6-8-16)21-14(4)22/h5-8,12-13,19H,9-11H2,1-4H3,(H,20,23)(H,21,22)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 413.50 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7870395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).