(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid

C6H10N4O4 — CID 70843438

IUPAC(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cn[nH]n1)NC(O)O
InChIInChI=1S/C6H10N4O4/c11-5(12)4(8-6(13)14)1-3-2-7-10-9-3/h2,4,6,8,13-14H,1H2,(H,11,12)(H,7,9,10)/t4-/m0/s1
InChIKeyYCTSPXMXNJVWDV-BYPYZUCNSA-N
MW202.17 g/mol
LogP-2.34
Rot. Bonds5

About (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid

(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid (PubChem CID 70843438) has the molecular formula C6H10N4O4 and a molecular weight of 202.17 g/mol. Its IUPAC name is (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid
PubChem CID70843438
Molecular FormulaC6H10N4O4
Molecular Weight202.17 g/mol
Exact Mass202.07
IUPAC Name(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cn[nH]n1)NC(O)O
InChIInChI=1S/C6H10N4O4/c11-5(12)4(8-6(13)14)1-3-2-7-10-9-3/h2,4,6,8,13-14H,1H2,(H,11,12)(H,7,9,10)/t4-/m0/s1
InChIKeyYCTSPXMXNJVWDV-BYPYZUCNSA-N
XLogP-2.34
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid (CID 70843438) is (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid is O=C(O)[C@H](Cc1cn[nH]n1)NC(O)O.
What is the InChIKey of (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid?
The InChIKey is YCTSPXMXNJVWDV-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10N4O4/c11-5(12)4(8-6(13)14)1-3-2-7-10-9-3/h2,4,6,8,13-14H,1H2,(H,11,12)(H,7,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid?
(2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid has a molecular weight of 202.17 g/mol, XLogP of -2.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dihydroxymethylamino)-3-(2H-triazol-4-yl)propanoic acid is sourced from PubChem (CID 70843438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).