(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid

C6H9NO4 — CID 139812823

IUPAC(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-5(9)7-4(3-8)6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/t4-/m0/s1/i1D/b2-1+
InChIKeyWSCDWTSHFZEGGL-BQMWHCQPSA-N
MW160.15 g/mol
LogP-1.27
Rot. Bonds4

About (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid

(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid (PubChem CID 139812823) has the molecular formula C6H9NO4 and a molecular weight of 160.15 g/mol. Its IUPAC name is (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid
PubChem CID139812823
Molecular FormulaC6H9NO4
Molecular Weight160.15 g/mol
Exact Mass160.06
IUPAC Name(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid
SMILES[2H]/C=C/C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-5(9)7-4(3-8)6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/t4-/m0/s1/i1D/b2-1+
InChIKeyWSCDWTSHFZEGGL-BQMWHCQPSA-N
XLogP-1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-1.27
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)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid (CID 139812823) is (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid is [2H]/C=C/C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid?
The InChIKey is WSCDWTSHFZEGGL-BQMWHCQPSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-5(9)7-4(3-8)6(10)11/h2,4,8H,1,3H2,(H,7,9)(H,10,11)/t4-/m0/s1/i1D/b2-1+.
What are the key properties of (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid?
(2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid has a molecular weight of 160.15 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-deuterioprop-2-enoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 139812823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).