3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H26N2O8S — CID 87627901

IUPAC3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O8S/c1-10(17)15-7-6-8-25(21,22)23-9-14(5,11(18)19)16-12(20)24-13(2,3)4/h6-9H2,1-5H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyQLWQHHQUMQUYHW-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.23
Rot. Bonds9

About 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87627901) has the molecular formula C14H26N2O8S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID87627901
Molecular FormulaC14H26N2O8S
Molecular Weight382.44 g/mol
Exact Mass382.14
IUPAC Name3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O8S/c1-10(17)15-7-6-8-25(21,22)23-9-14(5,11(18)19)16-12(20)24-13(2,3)4/h6-9H2,1-5H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyQLWQHHQUMQUYHW-UHFFFAOYSA-N
XLogP0.23
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-(2-methylpropoxycarbonyloxymethyl)butanoic acid
CID 87423917
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
CID 74816790
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87627901) is 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)NCCCS(=O)(=O)OCC(C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QLWQHHQUMQUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O8S/c1-10(17)15-7-6-8-25(21,22)23-9-14(5,11(18)19)16-12(20)24-13(2,3)4/h6-9H2,1-5H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 382.44 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87627901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).