(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid

C9H14N4O4 — CID 102148876

IUPAC(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid
SMILESCCOC(=O)Cc1cn(C[C@H](N)C(=O)O)nn1
InChIInChI=1S/C9H14N4O4/c1-2-17-8(14)3-6-4-13(12-11-6)5-7(10)9(15)16/h4,7H,2-3,5,10H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyVPIDCCVVFNUXFX-ZETCQYMHSA-N
MW242.23 g/mol
LogP-1.20
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid

(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid (PubChem CID 102148876) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid
PubChem CID102148876
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid
SMILESCCOC(=O)Cc1cn(C[C@H](N)C(=O)O)nn1
InChIInChI=1S/C9H14N4O4/c1-2-17-8(14)3-6-4-13(12-11-6)5-7(10)9(15)16/h4,7H,2-3,5,10H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyVPIDCCVVFNUXFX-ZETCQYMHSA-N
XLogP-1.20
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-[4-[[ditert-butyl(fluoro)silyl]methyl]triazol-1-yl]propanoic acid
CID 72704294
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-(3-butoxy-2-hydroxypropyl)triazol-4-yl]propanoic acid
CID 107264355
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
butyl 2-(1-aminotriazol-4-yl)acetate
CID 139911552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid (CID 102148876) is (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid is CCOC(=O)Cc1cn(C[C@H](N)C(=O)O)nn1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid?
The InChIKey is VPIDCCVVFNUXFX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-17-8(14)3-6-4-13(12-11-6)5-7(10)9(15)16/h4,7H,2-3,5,10H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid?
(2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethyl)triazol-1-yl]propanoic acid is sourced from PubChem (CID 102148876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).