3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid

C10H21NO6S — CID 175590348

IUPAC3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CC(N)OCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)7-8(11)16-5-4-6-18(13,14)15/h8H,4-7,11H2,1-3H3,(H,13,14,15)
InChIKeyVUINUYPGYRMZDO-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.30
Rot. Bonds7

About 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid

3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid (PubChem CID 175590348) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
PubChem CID175590348
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Name3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CC(N)OCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)7-8(11)16-5-4-6-18(13,14)15/h8H,4-7,11H2,1-3H3,(H,13,14,15)
InChIKeyVUINUYPGYRMZDO-UHFFFAOYSA-N
XLogP0.30
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
3-hydroxy-2-(3-sulfopropoxy)propanoic acid
CID 57028128
tert-butyl 3-[2-amino-2-(2-ethoxyethoxy)ethoxy]propanoate
CID 156780297
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
tert-butyl (3S)-3-aminodecanoate
CID 165357180
[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate
CID 87615007
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid (CID 175590348) is 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid is CC(C)(C)OC(=O)CC(N)OCCCS(=O)(=O)O.
What is the InChIKey of 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid?
The InChIKey is VUINUYPGYRMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO6S/c1-10(2,3)17-9(12)7-8(11)16-5-4-6-18(13,14)15/h8H,4-7,11H2,1-3H3,(H,13,14,15).
What are the key properties of 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid?
3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid has a molecular weight of 283.35 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid is sourced from PubChem (CID 175590348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).