(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid

C7H10N4O4 — CID 66791684

IUPAC(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cn[nH]n1)NC1OCO1
InChIInChI=1S/C7H10N4O4/c12-6(13)5(9-7-14-3-15-7)1-4-2-8-11-10-4/h2,5,7,9H,1,3H2,(H,12,13)(H,8,10,11)/t5-/m0/s1
InChIKeyBYEKVYNSOCNQIO-YFKPBYRVSA-N
MW214.18 g/mol
LogP-1.32
Rot. Bonds5

About (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid

(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 66791684) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid
PubChem CID66791684
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cn[nH]n1)NC1OCO1
InChIInChI=1S/C7H10N4O4/c12-6(13)5(9-7-14-3-15-7)1-4-2-8-11-10-4/h2,5,7,9H,1,3H2,(H,12,13)(H,8,10,11)/t5-/m0/s1
InChIKeyBYEKVYNSOCNQIO-YFKPBYRVSA-N
XLogP-1.32
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid (CID 66791684) is (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid is O=C(O)[C@H](Cc1cn[nH]n1)NC1OCO1.
What is the InChIKey of (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is BYEKVYNSOCNQIO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10N4O4/c12-6(13)5(9-7-14-3-15-7)1-4-2-8-11-10-4/h2,5,7,9H,1,3H2,(H,12,13)(H,8,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid?
(2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of -1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxetan-2-ylamino)-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 66791684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).