ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid

C12H21NO7S — CID 16896325

IUPACethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid
SMILESCCOC(=O)C(N)CSC1CCCCO1.O=C(O)C(=O)O
InChIInChI=1S/C10H19NO3S.C2H2O4/c1-2-13-10(12)8(11)7-15-9-5-3-4-6-14-9;3-1(4)2(5)6/h8-9H,2-7,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyNEJGZZKAJNVACR-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.29
Rot. Bonds5

About ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid

ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid (PubChem CID 16896325) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid
PubChem CID16896325
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Nameethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid
SMILESCCOC(=O)C(N)CSC1CCCCO1.O=C(O)C(=O)O
InChIInChI=1S/C10H19NO3S.C2H2O4/c1-2-13-10(12)8(11)7-15-9-5-3-4-6-14-9;3-1(4)2(5)6/h8-9H,2-7,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyNEJGZZKAJNVACR-UHFFFAOYSA-N
XLogP0.29
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoate
CID 800032
(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl 2-[hydroxy(oxolan-2-yl)methyl]butanoate
CID 82837689
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
2-dodecylsulfanyloxane;molecular oxygen
CID 161404483
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid?
The IUPAC name of ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid (CID 16896325) is ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid.
What is the SMILES notation for ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid?
The canonical SMILES for ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid is CCOC(=O)C(N)CSC1CCCCO1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid?
The InChIKey is NEJGZZKAJNVACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S.C2H2O4/c1-2-13-10(12)8(11)7-15-9-5-3-4-6-14-9;3-1(4)2(5)6/h8-9H,2-7,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid?
ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid has a molecular weight of 323.37 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(oxan-2-ylsulfanyl)propanoate;oxalic acid is sourced from PubChem (CID 16896325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).