2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C9H17N3O5 — CID 10562427

IUPAC2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C/C(N)=N/O
InChIInChI=1S/C9H17N3O5/c1-9(2,3)17-8(15)12(5-7(13)14)4-6(10)11-16/h16H,4-5H2,1-3H3,(H2,10,11)(H,13,14)
InChIKeyGIQRNCGMUFMXTF-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.05
Rot. Bonds4

About 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 10562427) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID10562427
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C/C(N)=N/O
InChIInChI=1S/C9H17N3O5/c1-9(2,3)17-8(15)12(5-7(13)14)4-6(10)11-16/h16H,4-5H2,1-3H3,(H2,10,11)(H,13,14)
InChIKeyGIQRNCGMUFMXTF-UHFFFAOYSA-N
XLogP0.05
TPSA125.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]acetyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 158695220
2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 165350727
acetylene;2-[(2-fluoro-2-phosphanylpropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 142195127
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-amino-N-(2-amino-2-oxoethyl)carbamate
CID 46900001
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)carbamate
CID 130748777
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
CID 157047827
2-[2-cyclopentylideneethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 174388084

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 10562427) is 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C/C(N)=N/O.
What is the InChIKey of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GIQRNCGMUFMXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-9(2,3)17-8(15)12(5-7(13)14)4-6(10)11-16/h16H,4-5H2,1-3H3,(H2,10,11)(H,13,14).
What are the key properties of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 10562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).