3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide

C14H21N3O2S — CID 120500378

IUPAC3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C14H21N3O2S/c1-9(10(2)15)14(19)17-11-5-3-4-6-12(11)20-8-7-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOJJDXRCLYLIWDO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.58
Rot. Bonds7

About 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide

3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide (PubChem CID 120500378) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
PubChem CID120500378
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C14H21N3O2S/c1-9(10(2)15)14(19)17-11-5-3-4-6-12(11)20-8-7-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyOJJDXRCLYLIWDO-UHFFFAOYSA-N
XLogP1.58
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide (CID 120500378) is 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide is CC(N)C(C)C(=O)Nc1ccccc1SCCC(N)=O.
What is the InChIKey of 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide?
The InChIKey is OJJDXRCLYLIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(10(2)15)14(19)17-11-5-3-4-6-12(11)20-8-7-13(16)18/h3-6,9-10H,7-8,15H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide?
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide has a molecular weight of 295.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide is sourced from PubChem (CID 120500378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).