(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid

C9H13NO4S — CID 139441407

IUPAC(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
SMILESC=C(C)C(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h7H,1,4H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyQUXMTCCICMTZPC-ZETCQYMHSA-N
MW231.27 g/mol
LogP0.41
Rot. Bonds5

About (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid (PubChem CID 139441407) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
PubChem CID139441407
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
SMILESC=C(C)C(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h7H,1,4H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyQUXMTCCICMTZPC-ZETCQYMHSA-N
XLogP0.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
CID 170171957
CID 170171957
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid (CID 139441407) is (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid is C=C(C)C(=O)SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid?
The InChIKey is QUXMTCCICMTZPC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-5(2)9(14)15-4-7(8(12)13)10-6(3)11/h7H,1,4H2,2-3H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid has a molecular weight of 231.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid is sourced from PubChem (CID 139441407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).