2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid

C11H17N5O5 — CID 117097826

IUPAC2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESCCOC(=O)CCn1nnnc1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C11H17N5O5/c1-3-21-10(18)4-5-16-8(13-14-15-16)6-9(17)12-7(2)11(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,19,20)
InChIKeyJFKIBYCFRTZCBP-UHFFFAOYSA-N
MW299.29 g/mol
LogP-1.24
Rot. Bonds8

About 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid

2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 117097826) has the molecular formula C11H17N5O5 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
PubChem CID117097826
Molecular FormulaC11H17N5O5
Molecular Weight299.29 g/mol
Exact Mass299.12
IUPAC Name2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESCCOC(=O)CCn1nnnc1CC(=O)NC(C)C(=O)O
InChIInChI=1S/C11H17N5O5/c1-3-21-10(18)4-5-16-8(13-14-15-16)6-9(17)12-7(2)11(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,19,20)
InChIKeyJFKIBYCFRTZCBP-UHFFFAOYSA-N
XLogP-1.24
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[1-(3-amino-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097846
2-[[2-[1-(1-amino-1-oxopropan-2-yl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097847
2-[[2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097838
methyl 3-(5-methyltetrazol-1-yl)propanoate
CID 59922425
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
3-[[2-[1-(3-oxobutyl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097881
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
methyl 3-(5-aminotetrazol-1-yl)propanoate
CID 79006130
(1-propyltetrazol-5-yl)methyl 3-cyclopentylpropanoate
CID 55397176
N-propan-2-yl-2-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 86908514
(1-butyltetrazol-5-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562402
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid (CID 117097826) is 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid is CCOC(=O)CCn1nnnc1CC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is JFKIBYCFRTZCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O5/c1-3-21-10(18)4-5-16-8(13-14-15-16)6-9(17)12-7(2)11(19)20/h7H,3-6H2,1-2H3,(H,12,17)(H,19,20).
What are the key properties of 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 299.29 g/mol, XLogP of -1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(3-ethoxy-3-oxopropyl)tetrazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 117097826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).