(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid

C13H21NO5S — CID 82841057

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-13(2,3)19-10(15)7-8(12(17)18)14-11(16)9-5-4-6-20-9/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8-,9?/m0/s1
InChIKeyNOHXBOSRDBKARM-IENPIDJESA-N
MW303.38 g/mol
LogP1.18
Rot. Bonds5

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid (PubChem CID 82841057) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
PubChem CID82841057
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-13(2,3)19-10(15)7-8(12(17)18)14-11(16)9-5-4-6-20-9/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8-,9?/m0/s1
InChIKeyNOHXBOSRDBKARM-IENPIDJESA-N
XLogP1.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(cyclobutanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82840627
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
tert-butyl (2R)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
CID 81004182
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
CID 107831322
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2S)-2-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841778
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2-pyrrolidin-3-ylacetyl)amino]butanoic acid
CID 82814294
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid (CID 82841057) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCCS1)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid?
The InChIKey is NOHXBOSRDBKARM-IENPIDJESA-N. The full InChI is InChI=1S/C13H21NO5S/c1-13(2,3)19-10(15)7-8(12(17)18)14-11(16)9-5-4-6-20-9/h8-9H,4-7H2,1-3H3,(H,14,16)(H,17,18)/t8-,9?/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 82841057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).