(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid

C14H18N2O8S2 — CID 129026297

IUPAC(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)/C=C/C(=O)SC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O8S2/c1-7(17)15-9(13(21)22)5-25-11(19)3-4-12(20)26-6-10(14(23)24)16-8(2)18/h3-4,9-10H,5-6H2,1-2H3,(H,15,17)(H,16,18)(H,21,22)(H,23,24)/b4-3+/t9-,10-/m0/s1
InChIKeyQSINNFMRGZRHAY-OHINUGQQSA-N
MW406.44 g/mol
LogP-0.76
Rot. Bonds10

About (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid (PubChem CID 129026297) has the molecular formula C14H18N2O8S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
PubChem CID129026297
Molecular FormulaC14H18N2O8S2
Molecular Weight406.44 g/mol
Exact Mass406.05
IUPAC Name(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)/C=C/C(=O)SC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C14H18N2O8S2/c1-7(17)15-9(13(21)22)5-25-11(19)3-4-12(20)26-6-10(14(23)24)16-8(2)18/h3-4,9-10H,5-6H2,1-2H3,(H,15,17)(H,16,18)(H,21,22)(H,23,24)/b4-3+/t9-,10-/m0/s1
InChIKeyQSINNFMRGZRHAY-OHINUGQQSA-N
XLogP-0.76
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
CID 71333289
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid (CID 129026297) is (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)/C=C/C(=O)SC[C@H](NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid?
The InChIKey is QSINNFMRGZRHAY-OHINUGQQSA-N. The full InChI is InChI=1S/C14H18N2O8S2/c1-7(17)15-9(13(21)22)5-25-11(19)3-4-12(20)26-6-10(14(23)24)16-8(2)18/h3-4,9-10H,5-6H2,1-2H3,(H,15,17)(H,16,18)(H,21,22)(H,23,24)/b4-3+/t9-,10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid has a molecular weight of 406.44 g/mol, XLogP of -0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid is sourced from PubChem (CID 129026297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).