ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C9H19NO6 — CID 175289352

IUPACethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.OCCO
InChIInChI=1S/C7H13NO4.C2H6O2/c1-7(2,3)12-6(11)8-4-5(9)10;3-1-2-4/h4H2,1-3H3,(H,8,11)(H,9,10);3-4H,1-2H2
InChIKeyIGYHPRGKOWNSLL-UHFFFAOYSA-N
MW237.25 g/mol
LogP-0.43
Rot. Bonds3

About ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 175289352) has the molecular formula C9H19NO6 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID175289352
Molecular FormulaC9H19NO6
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nameethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)O.OCCO
InChIInChI=1S/C7H13NO4.C2H6O2/c1-7(2,3)12-6(11)8-4-5(9)10;3-1-2-4/h4H2,1-3H3,(H,8,11)(H,9,10);3-4H,1-2H2
InChIKeyIGYHPRGKOWNSLL-UHFFFAOYSA-N
XLogP-0.43
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
1-chloroethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160654260
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 127108190
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138962729
tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 175289352) is ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NCC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IGYHPRGKOWNSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C2H6O2/c1-7(2,3)12-6(11)8-4-5(9)10;3-1-2-4/h4H2,1-3H3,(H,8,11)(H,9,10);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 237.25 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 175289352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).