(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid

C10H19NO4 — CID 41092480

IUPAC(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
SMILESCCC[C@@H](N[C@@H](C)C(=O)O)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyAUVAVXHAOCLQBF-JGVFFNPUSA-N
MW217.26 g/mol
LogP0.78
Rot. Bonds7

About (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid

(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid (PubChem CID 41092480) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
PubChem CID41092480
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
SMILESCCC[C@@H](N[C@@H](C)C(=O)O)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyAUVAVXHAOCLQBF-JGVFFNPUSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
ethyl (2S)-2-[[(2S)-3-oxobutan-2-yl]amino]pentanoate
CID 59838569
ethyl 2-[(1-chloro-1-oxopropan-2-yl)amino]pentanoate
CID 58903047
(2S)-2-[(1-amino-1-oxopentan-2-yl)amino]propanoic acid
CID 56997535
2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 22042505
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
CID 14649807
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
CID 57189999
ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
CID 83041514
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid (CID 41092480) is (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid is CCC[C@@H](N[C@@H](C)C(=O)O)C(=O)OCC.
What is the InChIKey of (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid?
The InChIKey is AUVAVXHAOCLQBF-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H19NO4/c1-4-6-8(10(14)15-5-2)11-7(3)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid?
(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid has a molecular weight of 217.26 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid is sourced from PubChem (CID 41092480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).