ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate

C9H17NO4 — CID 59016112

IUPACethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(C)C
InChIInChI=1S/C9H17NO4/c1-4-14-9(13)7(5-11)10-8(12)6(2)3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyIYZIIVGBGKKQAS-ZETCQYMHSA-N
MW203.24 g/mol
LogP-0.32
Rot. Bonds5

About ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate

ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate (PubChem CID 59016112) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
PubChem CID59016112
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
SMILESCCOC(=O)[C@H](CO)NC(=O)C(C)C
InChIInChI=1S/C9H17NO4/c1-4-14-9(13)7(5-11)10-8(12)6(2)3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1
InChIKeyIYZIIVGBGKKQAS-ZETCQYMHSA-N
XLogP-0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
ethyl 2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoate;hydrochloride
CID 156620479
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-hydroxypropanoate
CID 59740172
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
ethyl 3-hydroxy-2-(2-methylpropylamino)propanoate
CID 104711257
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoic acid
CID 87554672
ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate
CID 139475538
ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
CID 90449537
ethyl 2-methylpropanoate;2-methylpropanehydrazide
CID 159155209

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate (CID 59016112) is ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate is CCOC(=O)[C@H](CO)NC(=O)C(C)C.
What is the InChIKey of ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate?
The InChIKey is IYZIIVGBGKKQAS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-14-9(13)7(5-11)10-8(12)6(2)3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t7-/m0/s1.
What are the key properties of ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate?
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate has a molecular weight of 203.24 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 59016112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).