(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid

C7H13NO4 — CID 3032846

IUPAC(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCN[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-8-5(7(10)11)4-6(9)12-2/h5,8H,3-4H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyIKIUGJPKPVKLFC-YFKPBYRVSA-N
MW175.18 g/mol
LogP-0.39
Rot. Bonds5

About (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid

(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 3032846) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID3032846
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid
SMILESCCN[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-8-5(7(10)11)4-6(9)12-2/h5,8H,3-4H2,1-2H3,(H,10,11)/t5-/m0/s1
InChIKeyIKIUGJPKPVKLFC-YFKPBYRVSA-N
XLogP-0.39
TPSA75.63 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 ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
Nmda
CID 22880
N-Methylaspartic acid
CID 4376
N-acetyl-DL-aspartic acid
CID 97508
N-formyl-L-aspartic acid
CID 88052
2,3-Dicarboxyaziridine
CID 3080847
Aspartic acid beta-methyl ester
CID 97368
4-methyl hydrogen L-aspartate hydrochloride
CID 102699
Aspartic acid, N-(1,2-dicarboxyethyl)-, ammonium salt (1:3)
CID 44147333
N-Methyl-L-aspartic acid
CID 92982
Aziridine-2,3-dicarboxylic acid
CID 22712963
Aspartic acid, N-ethyl-, DL-
CID 21715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid (CID 3032846) is (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid is CCN[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is IKIUGJPKPVKLFC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-8-5(7(10)11)4-6(9)12-2/h5,8H,3-4H2,1-2H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 3032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).