(2S,3R)-2-amino-3-propanoyloxybutanoic acid

C7H13NO4 — CID 89123850

IUPAC(2S,3R)-2-amino-3-propanoyloxybutanoic acid
SMILESCCC(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-5(9)12-4(2)6(8)7(10)11/h4,6H,3,8H2,1-2H3,(H,10,11)/t4-,6+/m1/s1
InChIKeyUPZWGJYGPNGCDV-XINAWCOVSA-N
MW175.18 g/mol
LogP-0.26
Rot. Bonds4

About (2S,3R)-2-amino-3-propanoyloxybutanoic acid

(2S,3R)-2-amino-3-propanoyloxybutanoic acid (PubChem CID 89123850) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-propanoyloxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-propanoyloxybutanoic acid
PubChem CID89123850
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S,3R)-2-amino-3-propanoyloxybutanoic acid
SMILESCCC(=O)O[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-5(9)12-4(2)6(8)7(10)11/h4,6H,3,8H2,1-2H3,(H,10,11)/t4-,6+/m1/s1
InChIKeyUPZWGJYGPNGCDV-XINAWCOVSA-N
XLogP-0.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-propanoyloxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-propanoyloxybutanoic acid (CID 89123850) is (2S,3R)-2-amino-3-propanoyloxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-propanoyloxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-propanoyloxybutanoic acid is CCC(=O)O[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-propanoyloxybutanoic acid?
The InChIKey is UPZWGJYGPNGCDV-XINAWCOVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-5(9)12-4(2)6(8)7(10)11/h4,6H,3,8H2,1-2H3,(H,10,11)/t4-,6+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-propanoyloxybutanoic acid?
(2S,3R)-2-amino-3-propanoyloxybutanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-propanoyloxybutanoic acid is sourced from PubChem (CID 89123850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).