(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

C13H19NO4S — CID 70020048

IUPAC(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCN[C@](Cc1cccs1)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(17)13(14-4,10(15)16)8-9-6-5-7-19-9/h5-7,14H,8H2,1-4H3,(H,15,16)/t13-/m1/s1
InChIKeyIUGLDRBQNZJCDR-CYBMUJFWSA-N
MW285.36 g/mol
LogP1.68
Rot. Bonds5

About (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (PubChem CID 70020048) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
PubChem CID70020048
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCN[C@](Cc1cccs1)(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(17)13(14-4,10(15)16)8-9-6-5-7-19-9/h5-7,14H,8H2,1-4H3,(H,15,16)/t13-/m1/s1
InChIKeyIUGLDRBQNZJCDR-CYBMUJFWSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 132932452
3-amino-3-methyl-4-thiophen-2-ylbutanoic acid
CID 83531714
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
2-aminooxy-3,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 174290905
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
tert-butyl N-(1-chloro-2-thiophen-2-ylethyl)carbamate
CID 70494675
2-(methylamino)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohexanoic acid
CID 174860183
2-methyl-2-(methylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 62835443
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 54012842

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The IUPAC name of (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (CID 70020048) is (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.
What is the SMILES notation for (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The canonical SMILES for (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is CN[C@](Cc1cccs1)(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The InChIKey is IUGLDRBQNZJCDR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-12(2,3)18-11(17)13(14-4,10(15)16)8-9-6-5-7-19-9/h5-7,14H,8H2,1-4H3,(H,15,16)/t13-/m1/s1.
What are the key properties of (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid has a molecular weight of 285.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is sourced from PubChem (CID 70020048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).