(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid

C9H15NO5 — CID 131853085

IUPAC(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(7(12)13)10-6(11)8(14)15-9(2,3)4/h5H,1-4H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyNDFUSEJDRWWWMO-YFKPBYRVSA-N
MW217.22 g/mol
LogP-0.08
Rot. Bonds2

About (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid

(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid (PubChem CID 131853085) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
PubChem CID131853085
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(7(12)13)10-6(11)8(14)15-9(2,3)4/h5H,1-4H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyNDFUSEJDRWWWMO-YFKPBYRVSA-N
XLogP-0.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propanoic acid
CID 150515745
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;pyridine
CID 175326422
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamic acid
CID 140986118
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
1-hydroxypyrrolidine-2,5-dione;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67713087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid (CID 131853085) is (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid is C[C@H](NC(=O)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid?
The InChIKey is NDFUSEJDRWWWMO-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(7(12)13)10-6(11)8(14)15-9(2,3)4/h5H,1-4H3,(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid?
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid is sourced from PubChem (CID 131853085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).