3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid

C28H34N4O10S2 — CID 53380840

IUPAC3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1cccc(CC(N)C(=O)O)c1)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-8-6-17(7-9-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-5-3-4-18(10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyPUMLKWUFEHSFGX-UHFFFAOYSA-N
MW650.73 g/mol
LogP0.50
Rot. Bonds17

About 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid

3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid (PubChem CID 53380840) has the molecular formula C28H34N4O10S2 and a molecular weight of 650.73 g/mol. Its IUPAC name is 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
PubChem CID53380840
Molecular FormulaC28H34N4O10S2
Molecular Weight650.73 g/mol
Exact Mass650.17
IUPAC Name3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1cccc(CC(N)C(=O)O)c1)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-8-6-17(7-9-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-5-3-4-18(10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyPUMLKWUFEHSFGX-UHFFFAOYSA-N
XLogP0.50
TPSA237.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid?
The IUPAC name of 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid (CID 53380840) is 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid?
The canonical SMILES for 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid is CC(=O)NC(CSSCC(NC(C)=O)C(=O)Oc1cccc(CC(N)C(=O)O)c1)C(=O)Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid?
The InChIKey is PUMLKWUFEHSFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O10S2/c1-15(33)31-23(27(39)41-19-8-6-17(7-9-19)11-21(29)25(35)36)13-43-44-14-24(32-16(2)34)28(40)42-20-5-3-4-18(10-20)12-22(30)26(37)38/h3-10,21-24H,11-14,29-30H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid?
3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid has a molecular weight of 650.73 g/mol, XLogP of 0.50, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid is sourced from PubChem (CID 53380840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).