(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal

C16H26N4O8 — CID 122630072

IUPAC(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal
SMILESCC(=O)C1OC(OCCOCCn2cc(C[C@H](N)C=O)nn2)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C16H26N4O8/c1-9(22)15-13(24)12(23)14(25)16(28-15)27-5-4-26-3-2-20-7-11(18-19-20)6-10(17)8-21/h7-8,10,12-16,23-25H,2-6,17H2,1H3/t10-,12-,13?,14-,15?,16?/m0/s1
InChIKeyPEZLPKOVAKGBFN-CWPORXISSA-N
MW402.40 g/mol
LogP-3.22
Rot. Bonds11

About (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal

(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal (PubChem CID 122630072) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal.

Molecular Properties

Compound Name(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal
PubChem CID122630072
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal
SMILESCC(=O)C1OC(OCCOCCn2cc(C[C@H](N)C=O)nn2)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C16H26N4O8/c1-9(22)15-13(24)12(23)14(25)16(28-15)27-5-4-26-3-2-20-7-11(18-19-20)6-10(17)8-21/h7-8,10,12-16,23-25H,2-6,17H2,1H3/t10-,12-,13?,14-,15?,16?/m0/s1
InChIKeyPEZLPKOVAKGBFN-CWPORXISSA-N
XLogP-3.22
TPSA179.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 5-3.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal?
The IUPAC name of (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal (CID 122630072) is (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal.
What is the SMILES notation for (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal?
The canonical SMILES for (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal is CC(=O)C1OC(OCCOCCn2cc(C[C@H](N)C=O)nn2)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal?
The InChIKey is PEZLPKOVAKGBFN-CWPORXISSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-9(22)15-13(24)12(23)14(25)16(28-15)27-5-4-26-3-2-20-7-11(18-19-20)6-10(17)8-21/h7-8,10,12-16,23-25H,2-6,17H2,1H3/t10-,12-,13?,14-,15?,16?/m0/s1.
What are the key properties of (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal?
(2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal has a molecular weight of 402.40 g/mol, XLogP of -3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[2-[2-[(3S,4S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-2-aminopropanal is sourced from PubChem (CID 122630072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).