(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate

C7H14N2O4 — CID 146681099

IUPAC(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate
SMILESCC(=O)NCCOC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyPXEORARDVWCTHU-LURJTMIESA-N
MW190.20 g/mol
LogP-3.50
Rot. Bonds6

About (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate

(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate (PubChem CID 146681099) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate.

Molecular Properties

Compound Name(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate
PubChem CID146681099
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Name(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate
SMILESCC(=O)NCCOC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKeyPXEORARDVWCTHU-LURJTMIESA-N
XLogP-3.50
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-3.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetamidomalonic acid diethyl ester
CID 14041
Ethyl acetamidocyanoacetate
CID 95422
Diethyl formamidomalonate
CID 80617
2-Acetamido-3-ethoxy-3-oxopropanoic acid
CID 3276255
ethyl N-acetyl-l-alaninate
CID 11805045
Dimethyl acetamidomalonate
CID 291813
1,3-Diethyl 2-(2-methylpropanamido)propanedioate
CID 14964868
3-Butoxy-2-acetylaminopropionic acid
CID 125967
dl-Serine, N-acetyl-, methyl ester
CID 548204
2-Acetylaminopropionic acid ethyl ester
CID 11008202
(3S,6S,10S,13S)-3,6,10,13-tetramethyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 6419589
tert-butyl (2S)-2-(2-aminoacetamido)-3-(tert-butoxy)propanoate
CID 15060027

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate?
The IUPAC name of (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate (CID 146681099) is (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate.
What is the SMILES notation for (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate?
The canonical SMILES for (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate is CC(=O)NCCOC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate?
The InChIKey is PXEORARDVWCTHU-LURJTMIESA-N. The full InChI is InChI=1S/C7H14N2O4/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate?
(2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate has a molecular weight of 190.20 g/mol, XLogP of -3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-acetamidoethoxy)-2-azaniumylpropanoate is sourced from PubChem (CID 146681099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).