[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C19H29N3O6S2 — CID 55420250

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N3O6S2/c1-13(16(23)20-18(25)21-19(2,3)4)28-17(24)15(11-12-29-5)22-30(26,27)14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H2,20,21,23,25)
InChIKeyNGVJHBLKBIXNDE-UHFFFAOYSA-N
MW459.59 g/mol
LogP1.64
Rot. Bonds9

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 55420250) has the molecular formula C19H29N3O6S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID55420250
Molecular FormulaC19H29N3O6S2
Molecular Weight459.59 g/mol
Exact Mass459.15
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H29N3O6S2/c1-13(16(23)20-18(25)21-19(2,3)4)28-17(24)15(11-12-29-5)22-30(26,27)14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H2,20,21,23,25)
InChIKeyNGVJHBLKBIXNDE-UHFFFAOYSA-N
XLogP1.64
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420201
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323986
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55323915
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294671
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 41294681
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 55420250) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is NGVJHBLKBIXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6S2/c1-13(16(23)20-18(25)21-19(2,3)4)28-17(24)15(11-12-29-5)22-30(26,27)14-9-7-6-8-10-14/h6-10,13,15,22H,11-12H2,1-5H3,(H2,20,21,23,25).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 459.59 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55420250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).