2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C9H13NO6-2 — CID 22352296

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(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)/p-2
InChIKeyKAJBMCZQVSQJDE-UHFFFAOYSA-L
MW231.20 g/mol
LogP-2.23
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 22352296) has the molecular formula C9H13NO6-2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID22352296
Molecular FormulaC9H13NO6-2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)NC(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)/p-2
InChIKeyKAJBMCZQVSQJDE-UHFFFAOYSA-L
XLogP-2.23
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-2.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102136496
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749
(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 34175460
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
(2S)-3-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86306195
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
(3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 7010014

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 22352296) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)NC(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is KAJBMCZQVSQJDE-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 231.20 g/mol, XLogP of -2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 22352296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).