(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal

C10H16N2O2S2 — CID 88623604

IUPAC(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal
SMILESCC(C)(CSc1nccs1)[C@@H](O)[C@H](N)C=O
InChIInChI=1S/C10H16N2O2S2/c1-10(2,8(14)7(11)5-13)6-16-9-12-3-4-15-9/h3-5,7-8,14H,6,11H2,1-2H3/t7-,8+/m1/s1
InChIKeyYJLDDDYSUYMVCH-SFYZADRCSA-N
MW260.38 g/mol
LogP1.15
Rot. Bonds6

About (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal

(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal (PubChem CID 88623604) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal
PubChem CID88623604
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal
SMILESCC(C)(CSc1nccs1)[C@@H](O)[C@H](N)C=O
InChIInChI=1S/C10H16N2O2S2/c1-10(2,8(14)7(11)5-13)6-16-9-12-3-4-15-9/h3-5,7-8,14H,6,11H2,1-2H3/t7-,8+/m1/s1
InChIKeyYJLDDDYSUYMVCH-SFYZADRCSA-N
XLogP1.15
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal (CID 88623604) is (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal is CC(C)(CSc1nccs1)[C@@H](O)[C@H](N)C=O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal?
The InChIKey is YJLDDDYSUYMVCH-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-10(2,8(14)7(11)5-13)6-16-9-12-3-4-15-9/h3-5,7-8,14H,6,11H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal?
(2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal has a molecular weight of 260.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-4,4-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pentanal is sourced from PubChem (CID 88623604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).