(2S)-2-amino-5-ethoxy-5-oxopentanoic acid

C7H13NO4 — CID 3082305

IUPAC(2S)-2-amino-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyXMQUEQJCYRFIQS-YFKPBYRVSA-N
MW175.18 g/mol
LogP-0.26
Rot. Bonds5

About (2S)-2-amino-5-ethoxy-5-oxopentanoic acid

(2S)-2-amino-5-ethoxy-5-oxopentanoic acid (PubChem CID 3082305) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-amino-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-ethoxy-5-oxopentanoic acid
PubChem CID3082305
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-amino-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyXMQUEQJCYRFIQS-YFKPBYRVSA-N
XLogP-0.26
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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)-2-amino-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-ethoxy-5-oxopentanoic acid (CID 3082305) is (2S)-2-amino-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-ethoxy-5-oxopentanoic acid?
The InChIKey is XMQUEQJCYRFIQS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-5-ethoxy-5-oxopentanoic acid?
(2S)-2-amino-5-ethoxy-5-oxopentanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 3082305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).