ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate

C11H21NO4 — CID 170194218

IUPACethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)C[C@H](C)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)10(7(2)3)12-9(14)6-8(4)13/h7-8,10,13H,5-6H2,1-4H3,(H,12,14)/t8-,10+/m0/s1
InChIKeyXQEVDHXRHRYMHG-WCBMZHEXSA-N
MW231.29 g/mol
LogP0.46
Rot. Bonds6

About ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate (PubChem CID 170194218) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
PubChem CID170194218
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)C[C@H](C)O)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)10(7(2)3)12-9(14)6-8(4)13/h7-8,10,13H,5-6H2,1-4H3,(H,12,14)/t8-,10+/m0/s1
InChIKeyXQEVDHXRHRYMHG-WCBMZHEXSA-N
XLogP0.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
CID 15838992
ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592
ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
(3R)-3-hydroxy-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 89065731
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 171703945
methyl (2S)-2-[[(E)-3-hydroxyoct-4-enoyl]amino]-3-methylbutanoate
CID 158270348
methyl 2-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoate
CID 114227387
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
CID 139404582

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate (CID 170194218) is ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NC(=O)C[C@H](C)O)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The InChIKey is XQEVDHXRHRYMHG-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-16-11(15)10(7(2)3)12-9(14)6-8(4)13/h7-8,10,13H,5-6H2,1-4H3,(H,12,14)/t8-,10+/m0/s1.
What are the key properties of ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate has a molecular weight of 231.29 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 170194218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).