(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid

C9H15NO6 — CID 7021110

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1
InChIKeyKAJBMCZQVSQJDE-RXMQYKEDSA-N
MW233.22 g/mol
LogP0.44
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid (PubChem CID 7021110) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
PubChem CID7021110
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1
InChIKeyKAJBMCZQVSQJDE-RXMQYKEDSA-N
XLogP0.44
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid (CID 7021110) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid is CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
The InChIKey is KAJBMCZQVSQJDE-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid has a molecular weight of 233.22 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid is sourced from PubChem (CID 7021110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).