methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate

C8H14N2O5S — CID 103946969

IUPACmethyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate
SMILESCCC(C#N)S(=O)(=O)NCC(O)C(=O)OC
InChIInChI=1S/C8H14N2O5S/c1-3-6(4-9)16(13,14)10-5-7(11)8(12)15-2/h6-7,10-11H,3,5H2,1-2H3
InChIKeyIKBIPLXVDZECPD-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.26
Rot. Bonds6

About methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate

methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate (PubChem CID 103946969) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate
PubChem CID103946969
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Namemethyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate
SMILESCCC(C#N)S(=O)(=O)NCC(O)C(=O)OC
InChIInChI=1S/C8H14N2O5S/c1-3-6(4-9)16(13,14)10-5-7(11)8(12)15-2/h6-7,10-11H,3,5H2,1-2H3
InChIKeyIKBIPLXVDZECPD-UHFFFAOYSA-N
XLogP-1.26
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(ethylsulfamoylamino)-2-hydroxypropanoate
CID 103946924
1-cyano-N-[2-methyl-3-(methylamino)propyl]propane-1-sulfonamide
CID 115302855
methyl 2-hydroxy-3-(methylsulfamoylamino)propanoate
CID 103491402
1-cyano-N-(2-cyclopropylpropyl)propane-1-sulfonamide
CID 115766849
2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
CID 79457178
4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002550
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
N-tert-butyl-3-(1-cyanopropylsulfonylamino)propanamide
CID 112705179
5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
CID 104682866
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
CID 113338253
1-cyano-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propane-1-sulfonamide
CID 112705161

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate (CID 103946969) is methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate is CCC(C#N)S(=O)(=O)NCC(O)C(=O)OC.
What is the InChIKey of methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate?
The InChIKey is IKBIPLXVDZECPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-3-6(4-9)16(13,14)10-5-7(11)8(12)15-2/h6-7,10-11H,3,5H2,1-2H3.
What are the key properties of methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate?
methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate has a molecular weight of 250.28 g/mol, XLogP of -1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 103946969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).