2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid

C9H16N2O6 — CID 123743343

IUPAC2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid
SMILESCC(C)(C)OC(=O)NN(CC(=O)O)C(=O)CO
InChIInChI=1S/C9H16N2O6/c1-9(2,3)17-8(16)10-11(4-7(14)15)6(13)5-12/h12H,4-5H2,1-3H3,(H,10,16)(H,14,15)
InChIKeyVGCHHZVHFXZCHJ-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.67
Rot. Bonds3

About 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid

2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid (PubChem CID 123743343) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid
PubChem CID123743343
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid
SMILESCC(C)(C)OC(=O)NN(CC(=O)O)C(=O)CO
InChIInChI=1S/C9H16N2O6/c1-9(2,3)17-8(16)10-11(4-7(14)15)6(13)5-12/h12H,4-5H2,1-3H3,(H,10,16)(H,14,15)
InChIKeyVGCHHZVHFXZCHJ-UHFFFAOYSA-N
XLogP-0.67
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
CID 15039934
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
but-1-en-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 174730224
2-[[5-[bis(carboxymethyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(carboxymethyl)amino]acetic acid
CID 166487527
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid?
The IUPAC name of 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid (CID 123743343) is 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid?
The canonical SMILES for 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid is CC(C)(C)OC(=O)NN(CC(=O)O)C(=O)CO.
What is the InChIKey of 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid?
The InChIKey is VGCHHZVHFXZCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-9(2,3)17-8(16)10-11(4-7(14)15)6(13)5-12/h12H,4-5H2,1-3H3,(H,10,16)(H,14,15).
What are the key properties of 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid?
2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid has a molecular weight of 248.23 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyacetyl)-[(2-methylpropan-2-yl)oxycarbonylamino]amino]acetic acid is sourced from PubChem (CID 123743343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).