(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid

C10H18N2O4S — CID 107774480

IUPAC(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(2)11-9(14)5-17-4-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyQFFTYJFLYBNFGR-QMMMGPOBSA-N
MW262.33 g/mol
LogP-0.17
Rot. Bonds7

About (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid (PubChem CID 107774480) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
PubChem CID107774480
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(2)11-9(14)5-17-4-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t8-/m0/s1
InChIKeyQFFTYJFLYBNFGR-QMMMGPOBSA-N
XLogP-0.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774278
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
CID 107774353
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid (CID 107774480) is (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(=O)NC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is QFFTYJFLYBNFGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-6(2)11-9(14)5-17-4-8(10(15)16)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).