3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine

C8H21N3O5S — CID 175285928

IUPAC3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine
SMILESCC(O)C(=O)OS(=O)(=O)CCCN.NCCN
InChIInChI=1S/C6H13NO5S.C2H8N2/c1-5(8)6(9)12-13(10,11)4-2-3-7;3-1-2-4/h5,8H,2-4,7H2,1H3;1-4H2
InChIKeyUPYGGAXXYPNERT-UHFFFAOYSA-N
MW271.34 g/mol
LogP-2.51
Rot. Bonds6

About 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine

3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine (PubChem CID 175285928) has the molecular formula C8H21N3O5S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine.

Molecular Properties

Compound Name3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine
PubChem CID175285928
Molecular FormulaC8H21N3O5S
Molecular Weight271.34 g/mol
Exact Mass271.12
IUPAC Name3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine
SMILESCC(O)C(=O)OS(=O)(=O)CCCN.NCCN
InChIInChI=1S/C6H13NO5S.C2H8N2/c1-5(8)6(9)12-13(10,11)4-2-3-7;3-1-2-4/h5,8H,2-4,7H2,1H3;1-4H2
InChIKeyUPYGGAXXYPNERT-UHFFFAOYSA-N
XLogP-2.51
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropanoyloxysulfonyl 2-hydroxypropanoate
CID 174880543
2-aminoethylsulfonyl 2-methyldodecanoate
CID 175407846
ethane-1,2-diamine;2-hydroxypropanoyl 4-aminobutanoate
CID 174737474
2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
sodium;hydride;2-hydroxypropyl 2-aminoethanesulfonate
CID 175347069
3-aminopropyl 2-methylpropanoate
CID 59078098
3-amino-N-(2-methoxypropyl)propane-1-sulfonamide
CID 102697740
3-amino-N-(1-methoxypropan-2-yl)propane-1-sulfonamide
CID 60910222
3-(2-methylpropylsulfonyl)propan-1-amine
CID 43444510
propane-1,3-diamine;bis(propan-2-ol)
CID 87899449
2-(4-aminobutylsulfonyl)propanoic acid
CID 82180315
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457

Frequently Asked Questions

What is the IUPAC name of 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine?
The IUPAC name of 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine (CID 175285928) is 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine.
What is the SMILES notation for 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine?
The canonical SMILES for 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine is CC(O)C(=O)OS(=O)(=O)CCCN.NCCN.
What is the InChIKey of 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine?
The InChIKey is UPYGGAXXYPNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S.C2H8N2/c1-5(8)6(9)12-13(10,11)4-2-3-7;3-1-2-4/h5,8H,2-4,7H2,1H3;1-4H2.
What are the key properties of 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine?
3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine has a molecular weight of 271.34 g/mol, XLogP of -2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine is sourced from PubChem (CID 175285928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).