(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C13H22N2O5S — CID 107774278

IUPAC(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-7(2)12(8(3)16)15-11(18)6-21-5-10(13(19)20)14-9(4)17/h7,10,12H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t10-,12?/m0/s1
InChIKeyGBQYLDPKMLRLRI-NUHJPDEHSA-N
MW318.40 g/mol
LogP0.04
Rot. Bonds9

About (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107774278) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107774278
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-7(2)12(8(3)16)15-11(18)6-21-5-10(13(19)20)14-9(4)17/h7,10,12H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t10-,12?/m0/s1
InChIKeyGBQYLDPKMLRLRI-NUHJPDEHSA-N
XLogP0.04
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 107774353
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 107774278) is (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(=O)NC(C(C)=O)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is GBQYLDPKMLRLRI-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-7(2)12(8(3)16)15-11(18)6-21-5-10(13(19)20)14-9(4)17/h7,10,12H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t10-,12?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 318.40 g/mol, XLogP of 0.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).