(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid

C6H11NO4 — CID 18603708

IUPAC(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid
SMILES[2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1/i2D
InChIKeyPEDXUVCGOLSNLQ-VAWPMRMOSA-N
MW162.16 g/mol
LogP-1.04
Rot. Bonds4

About (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid (PubChem CID 18603708) has the molecular formula C6H11NO4 and a molecular weight of 162.16 g/mol. Its IUPAC name is (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid
PubChem CID18603708
Molecular FormulaC6H11NO4
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Name(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid
SMILES[2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1/i2D
InChIKeyPEDXUVCGOLSNLQ-VAWPMRMOSA-N
XLogP-1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid (CID 18603708) is (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid is [2H]CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid?
The InChIKey is PEDXUVCGOLSNLQ-VAWPMRMOSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1/i2D.
What are the key properties of (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid has a molecular weight of 162.16 g/mol, XLogP of -1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-deuterioacetyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18603708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).