(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid

C9H15NO6 — CID 101193624

IUPAC(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](N)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3-15-8(13)5(6(10)7(11)12)9(14)16-4-2/h5-6H,3-4,10H2,1-2H3,(H,11,12)/t6-/m1/s1
InChIKeyDYULNBCROJHJAK-ZCFIWIBFSA-N
MW233.22 g/mol
LogP-0.86
Rot. Bonds6

About (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid

(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (PubChem CID 101193624) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
PubChem CID101193624
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](N)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3-15-8(13)5(6(10)7(11)12)9(14)16-4-2/h5-6H,3-4,10H2,1-2H3,(H,11,12)/t6-/m1/s1
InChIKeyDYULNBCROJHJAK-ZCFIWIBFSA-N
XLogP-0.86
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
triethyl butane-1,1,2-tricarboxylate
CID 21331229
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (CID 101193624) is (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is CCOC(=O)C(C(=O)OCC)[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The InChIKey is DYULNBCROJHJAK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15NO6/c1-3-15-8(13)5(6(10)7(11)12)9(14)16-4-2/h5-6H,3-4,10H2,1-2H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid has a molecular weight of 233.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is sourced from PubChem (CID 101193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).