2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid

C23H40N2O12 — CID 159233249

IUPAC2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(OC(=O)[C@@H](N)C(C)C)C(=O)O.CCOC(=O)CC(OC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C12H21NO6.C11H19NO6/c1-4-7(3)10(13)12(17)19-8(11(15)16)6-9(14)18-5-2;1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h7-8,10H,4-6,13H2,1-3H3,(H,15,16);6-7,9H,4-5,12H2,1-3H3,(H,14,15)/t7-,8?,10-;7?,9-/m00/s1
InChIKeyKTDUTESPPZFQIR-FHYBCHIFSA-N
MW536.58 g/mol
LogP0.23
Rot. Bonds15

About 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid

2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid (PubChem CID 159233249) has the molecular formula C23H40N2O12 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid
PubChem CID159233249
Molecular FormulaC23H40N2O12
Molecular Weight536.58 g/mol
Exact Mass536.26
IUPAC Name2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CC(OC(=O)[C@@H](N)C(C)C)C(=O)O.CCOC(=O)CC(OC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O
InChIInChI=1S/C12H21NO6.C11H19NO6/c1-4-7(3)10(13)12(17)19-8(11(15)16)6-9(14)18-5-2;1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h7-8,10H,4-6,13H2,1-3H3,(H,15,16);6-7,9H,4-5,12H2,1-3H3,(H,14,15)/t7-,8?,10-;7?,9-/m00/s1
InChIKeyKTDUTESPPZFQIR-FHYBCHIFSA-N
XLogP0.23
TPSA231.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid (CID 159233249) is 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid is CCOC(=O)CC(OC(=O)[C@@H](N)C(C)C)C(=O)O.CCOC(=O)CC(OC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid?
The InChIKey is KTDUTESPPZFQIR-FHYBCHIFSA-N. The full InChI is InChI=1S/C12H21NO6.C11H19NO6/c1-4-7(3)10(13)12(17)19-8(11(15)16)6-9(14)18-5-2;1-4-17-8(13)5-7(10(14)15)18-11(16)9(12)6(2)3/h7-8,10H,4-6,13H2,1-3H3,(H,15,16);6-7,9H,4-5,12H2,1-3H3,(H,14,15)/t7-,8?,10-;7?,9-/m00/s1.
What are the key properties of 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid?
2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid has a molecular weight of 536.58 g/mol, XLogP of 0.23, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methylbutanoyl]oxy-4-ethoxy-4-oxobutanoic acid;2-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 159233249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).