ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate

C14H27NO5 — CID 86629018

IUPACditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-13(2,3)19-11(17)9-10(15-7-8-16)12(18)20-14(4,5)6/h10,15-16H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyZCDFCIYGYFXHHV-JTQLQIEISA-N
MW289.37 g/mol
LogP1.01
Rot. Bonds6

About ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate

ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate (PubChem CID 86629018) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
PubChem CID86629018
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Nameditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO5/c1-13(2,3)19-11(17)9-10(15-7-8-16)12(18)20-14(4,5)6/h10,15-16H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyZCDFCIYGYFXHHV-JTQLQIEISA-N
XLogP1.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl 2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
CID 155093722
(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617
(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078605
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-4-oxopentanoate
CID 158511142
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl 3,3-diaminopropanoate
CID 57031897
ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
CID 129077492
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate?
The IUPAC name of ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate (CID 86629018) is ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate is CC(C)(C)OC(=O)C[C@H](NCCO)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate?
The InChIKey is ZCDFCIYGYFXHHV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H27NO5/c1-13(2,3)19-11(17)9-10(15-7-8-16)12(18)20-14(4,5)6/h10,15-16H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate?
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate has a molecular weight of 289.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate is sourced from PubChem (CID 86629018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).