(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C7H13NO4 — CID 138962729

IUPAC(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILES[2H][C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i4D/t4-/m0/s1
InChIKeyVRPJIFMKZZEXLR-VGERMBTCSA-N
MW176.19 g/mol
LogP0.60
Rot. Bonds2

About (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 138962729) has the molecular formula C7H13NO4 and a molecular weight of 176.19 g/mol. Its IUPAC name is (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID138962729
Molecular FormulaC7H13NO4
Molecular Weight176.19 g/mol
Exact Mass176.09
IUPAC Name(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILES[2H][C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i4D/t4-/m0/s1
InChIKeyVRPJIFMKZZEXLR-VGERMBTCSA-N
XLogP0.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 65284445
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(1,1,2-trideuterio-2-oxoethyl)carbamate
CID 59142304
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl 3-aminopropanoate;[2-(2-carboxyethylamino)-1-deuterio-2-oxoethyl]azanium;deuterioethyne;(2R)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;hydron
CID 160855365
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 50986491
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 138962729) is (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is [2H][C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is VRPJIFMKZZEXLR-VGERMBTCSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)/i4D/t4-/m0/s1.
What are the key properties of (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 176.19 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 138962729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).