(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid

C7H11NO4 — CID 139592594

IUPAC(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid
SMILES[2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H11NO4/c1-3-5(10)8-6(4(2)9)7(11)12/h3-4,6,9H,1H2,2H3,(H,8,10)(H,11,12)/t4-,6+/m1/s1/i1D/b3-1+
InChIKeyUZGJSYLDQGUBMY-NHWOALCZSA-N
MW174.17 g/mol
LogP-0.88
Rot. Bonds4

About (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid (PubChem CID 139592594) has the molecular formula C7H11NO4 and a molecular weight of 174.17 g/mol. Its IUPAC name is (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid
PubChem CID139592594
Molecular FormulaC7H11NO4
Molecular Weight174.17 g/mol
Exact Mass174.08
IUPAC Name(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid
SMILES[2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H11NO4/c1-3-5(10)8-6(4(2)9)7(11)12/h3-4,6,9H,1H2,2H3,(H,8,10)(H,11,12)/t4-,6+/m1/s1/i1D/b3-1+
InChIKeyUZGJSYLDQGUBMY-NHWOALCZSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid (CID 139592594) is (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid is [2H]/C=C/C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid?
The InChIKey is UZGJSYLDQGUBMY-NHWOALCZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-5(10)8-6(4(2)9)7(11)12/h3-4,6,9H,1H2,2H3,(H,8,10)(H,11,12)/t4-,6+/m1/s1/i1D/b3-1+.
What are the key properties of (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid has a molecular weight of 174.17 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-deuterioprop-2-enoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 139592594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).