3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C18H35N3O8S — CID 89435102

IUPAC3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)NC(C)=O
InChIInChI=1S/C18H35N3O8S/c1-14(22)21-15(11-26-2)12-30-13-16(19)18(25)20-4-6-28-8-10-29-9-7-27-5-3-17(23)24/h15-16H,3-13,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyPHTVVMUBXSVWEG-CVEARBPZSA-N
MW453.56 g/mol
LogP-1.16
Rot. Bonds20

About 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 89435102) has the molecular formula C18H35N3O8S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID89435102
Molecular FormulaC18H35N3O8S
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Name3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)NC(C)=O
InChIInChI=1S/C18H35N3O8S/c1-14(22)21-15(11-26-2)12-30-13-16(19)18(25)20-4-6-28-8-10-29-9-7-27-5-3-17(23)24/h15-16H,3-13,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyPHTVVMUBXSVWEG-CVEARBPZSA-N
XLogP-1.16
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 89435102) is 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is COC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)NC(C)=O.
What is the InChIKey of 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is PHTVVMUBXSVWEG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H35N3O8S/c1-14(22)21-15(11-26-2)12-30-13-16(19)18(25)20-4-6-28-8-10-29-9-7-27-5-3-17(23)24/h15-16H,3-13,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 453.56 g/mol, XLogP of -1.16, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(2R)-3-[(2R)-2-acetamido-3-methoxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 89435102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).