2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H17NO5 — CID 116860991

IUPAC2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)o1
InChIInChI=1S/C12H17NO5/c1-7-5-6-8(17-7)9(10(14)15)13-11(16)18-12(2,3)4/h5-6,9H,1-4H3,(H,13,16)(H,14,15)
InChIKeyIPIKNFOGDRGKTO-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.24
Rot. Bonds3

About 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 116860991) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID116860991
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)o1
InChIInChI=1S/C12H17NO5/c1-7-5-6-8(17-7)9(10(14)15)13-11(16)18-12(2,3)4/h5-6,9H,1-4H3,(H,13,16)(H,14,15)
InChIKeyIPIKNFOGDRGKTO-UHFFFAOYSA-N
XLogP2.24
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]carbamate
CID 116861139
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
ethyl (2R)-2-(methoxycarbonylamino)-2-(5-methylfuran-2-yl)acetate
CID 11096752
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
(2S)-2-[4-(difluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 2341952
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-methyl-2-pyridinyl)acetic acid
CID 153368015
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[2-[1-(5-methylfuran-2-yl)ethylamino]propyl]carbamate
CID 103388158

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 116860991) is 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is Cc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IPIKNFOGDRGKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7-5-6-8(17-7)9(10(14)15)13-11(16)18-12(2,3)4/h5-6,9H,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 255.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 116860991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).