(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid

C13H21NO5S — CID 122197275

IUPAC(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid
SMILESCCC[C@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h4,6,10-11H,3,5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b6-4+/t10-,11+/m1/s1
InChIKeyYQPSXCCXWFQDBZ-MRUFAENASA-N
MW303.38 g/mol
LogP1.37
Rot. Bonds10

About (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid

(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid (PubChem CID 122197275) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid
PubChem CID122197275
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid
SMILESCCC[C@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h4,6,10-11H,3,5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b6-4+/t10-,11+/m1/s1
InChIKeyYQPSXCCXWFQDBZ-MRUFAENASA-N
XLogP1.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(E)-2-propylhex-3-enoic acid
CID 156873563
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(Z)-2-propylhept-3-enoic acid
CID 156873646
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(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
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482

Frequently Asked Questions

What is the IUPAC name of (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid?
The IUPAC name of (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid (CID 122197275) is (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid.
What is the SMILES notation for (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid?
The canonical SMILES for (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid is CCC[C@H](/C=C/CSC[C@H](NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid?
The InChIKey is YQPSXCCXWFQDBZ-MRUFAENASA-N. The full InChI is InChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h4,6,10-11H,3,5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b6-4+/t10-,11+/m1/s1.
What are the key properties of (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid?
(E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-3-enoic acid is sourced from PubChem (CID 122197275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).