2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid

C10H17NO4S — CID 127020869

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CSC1
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-16-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyATTBDKWCMAMRMP-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.33
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid (PubChem CID 127020869) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
PubChem CID127020869
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1CSC1
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-16-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyATTBDKWCMAMRMP-UHFFFAOYSA-N
XLogP1.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 171790648
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 59575585
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158473045
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 162411056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid (CID 127020869) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1CSC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid?
The InChIKey is ATTBDKWCMAMRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)6-4-16-5-6/h6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid has a molecular weight of 247.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid is sourced from PubChem (CID 127020869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).