[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H24N2O7S2 — CID 41030572

IUPAC[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyYKCJNIKIAAUQHL-DZGCQCFKSA-N
MW444.53 g/mol
LogP2.04
Rot. Bonds9

About [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 41030572) has the molecular formula C18H24N2O7S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID41030572
Molecular FormulaC18H24N2O7S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyYKCJNIKIAAUQHL-DZGCQCFKSA-N
XLogP2.04
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030562
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8709974
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4840220
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795743
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766482

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 41030572) is [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CC[C@H](C)N(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is YKCJNIKIAAUQHL-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N2O7S2/c1-3-13(2)19(15-8-9-29(25,26)12-15)17(21)10-27-18(22)11-28-16-6-4-14(5-7-16)20(23)24/h4-7,13,15H,3,8-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 444.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 41030572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).