(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C12H22N2O4S — CID 107774252

IUPAC(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-7(10(16)14-12(3,4)5)19-6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyYYPOYJDMYXLDRD-NETXQHHPSA-N
MW290.39 g/mol
LogP0.61
Rot. Bonds6

About (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 107774252) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID107774252
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(C)C(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-7(10(16)14-12(3,4)5)19-6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1
InChIKeyYYPOYJDMYXLDRD-NETXQHHPSA-N
XLogP0.61
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-[1-oxo-1-(pentylamino)propan-2-yl]sulfanylpropanoic acid
CID 107774820
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 107775070
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
methyl 2-acetamido-3-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]propanoate
CID 103262789
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 107774252) is (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(C)C(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is YYPOYJDMYXLDRD-NETXQHHPSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-7(10(16)14-12(3,4)5)19-6-9(11(17)18)13-8(2)15/h7,9H,6H2,1-5H3,(H,13,15)(H,14,16)(H,17,18)/t7?,9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 290.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 107774252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).