(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

C9H15NO4 — CID 10330445

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5-6H,1H2,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyBYHZVVBUNVWRGH-ZCFIWIBFSA-N
MW201.22 g/mol
LogP1.15
Rot. Bonds3

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (PubChem CID 10330445) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
PubChem CID10330445
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5-6H,1H2,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyBYHZVVBUNVWRGH-ZCFIWIBFSA-N
XLogP1.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (CID 10330445) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is C=C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The InChIKey is BYHZVVBUNVWRGH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h5-6H,1H2,2-4H3,(H,10,13)(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is sourced from PubChem (CID 10330445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).