2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid

C7H13NO5S — CID 18915902

IUPAC2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid
SMILESCCOC(=O)NCCS(=O)CC(=O)O
InChIInChI=1S/C7H13NO5S/c1-2-13-7(11)8-3-4-14(12)5-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyKVNTXQVTVBVVCT-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.43
Rot. Bonds6

About 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid

2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid (PubChem CID 18915902) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid
PubChem CID18915902
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid
SMILESCCOC(=O)NCCS(=O)CC(=O)O
InChIInChI=1S/C7H13NO5S/c1-2-13-7(11)8-3-4-14(12)5-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10)
InChIKeyKVNTXQVTVBVVCT-UHFFFAOYSA-N
XLogP-0.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-propylcarbamate
CID 12199
ethyl N-[2-[2-oxo-2-[[(Z)-4-phenoxybut-2-enyl]amino]ethyl]sulfinylethyl]carbamate
CID 67650002
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
2-[carboxymethyl-[2-(ethoxycarbonylamino)ethyl]amino]acetic acid
CID 23422765
ethyl N-[2-(ethoxycarbonylamino)ethoxy]carbamate
CID 71777323
ethyl N-[3-(aziridin-1-yl)butyl]carbamate
CID 20801420
azane;ethyl N-ethylcarbamate
CID 88547448
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl N-[3-(methylamino)-3-oxopropyl]carbamate
CID 60762452
ethyl N-but-3-ynylcarbamate
CID 22313149
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid?
The IUPAC name of 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid (CID 18915902) is 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid.
What is the SMILES notation for 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid?
The canonical SMILES for 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid is CCOC(=O)NCCS(=O)CC(=O)O.
What is the InChIKey of 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid?
The InChIKey is KVNTXQVTVBVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-2-13-7(11)8-3-4-14(12)5-6(9)10/h2-5H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid?
2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid has a molecular weight of 223.25 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxycarbonylamino)ethylsulfinyl]acetic acid is sourced from PubChem (CID 18915902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).