[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid

C32H47N3O13S — CID 19893682

IUPAC[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid
SMILESCC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)O.CC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)Sc1ccc(N)cc1
InChIInChI=1S/C19H26N2O6S.C13H21NO7/c1-12(22)26-11-19(3,4)17(27-13(2)23)18(25)21-10-9-16(24)28-15-7-5-14(20)6-8-15;1-8(15)20-7-13(3,4)11(21-9(2)16)12(19)14-6-5-10(17)18/h5-8,17H,9-11,20H2,1-4H3,(H,21,25);11H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyNOIOTFJGOYYZED-UHFFFAOYSA-N
MW713.80 g/mol
LogP2.01
Rot. Bonds17

About [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid

[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid (PubChem CID 19893682) has the molecular formula C32H47N3O13S and a molecular weight of 713.80 g/mol. Its IUPAC name is [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid
PubChem CID19893682
Molecular FormulaC32H47N3O13S
Molecular Weight713.80 g/mol
Exact Mass713.28
IUPAC Name[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid
SMILESCC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)O.CC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)Sc1ccc(N)cc1
InChIInChI=1S/C19H26N2O6S.C13H21NO7/c1-12(22)26-11-19(3,4)17(27-13(2)23)18(25)21-10-9-16(24)28-15-7-5-14(20)6-8-15;1-8(15)20-7-13(3,4)11(21-9(2)16)12(19)14-6-5-10(17)18/h5-8,17H,9-11,20H2,1-4H3,(H,21,25);11H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyNOIOTFJGOYYZED-UHFFFAOYSA-N
XLogP2.01
TPSA243.79 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid?
The IUPAC name of [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid (CID 19893682) is [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid.
What is the SMILES notation for [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid?
The canonical SMILES for [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid is CC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)O.CC(=O)OCC(C)(C)C(OC(C)=O)C(=O)NCCC(=O)Sc1ccc(N)cc1.
What is the InChIKey of [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid?
The InChIKey is NOIOTFJGOYYZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S.C13H21NO7/c1-12(22)26-11-19(3,4)17(27-13(2)23)18(25)21-10-9-16(24)28-15-7-5-14(20)6-8-15;1-8(15)20-7-13(3,4)11(21-9(2)16)12(19)14-6-5-10(17)18/h5-8,17H,9-11,20H2,1-4H3,(H,21,25);11H,5-7H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid?
[3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid has a molecular weight of 713.80 g/mol, XLogP of 2.01, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[[3-(4-aminophenyl)sulfanyl-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate;3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 19893682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).