4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid

C17H23NO3S2 — CID 120536393

IUPAC4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)CC1CSCCS1
InChIInChI=1S/C17H23NO3S2/c19-16(11-15-13-22-9-10-23-15)18(8-4-7-17(20)21)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,21)
InChIKeyXHQAQXQVIUDHNM-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.12
Rot. Bonds8

About 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid

4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid (PubChem CID 120536393) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
PubChem CID120536393
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)CC1CSCCS1
InChIInChI=1S/C17H23NO3S2/c19-16(11-15-13-22-9-10-23-15)18(8-4-7-17(20)21)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,21)
InChIKeyXHQAQXQVIUDHNM-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,4-dithian-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 120540538
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
8-(1,4-dithian-2-yl)octanoic acid
CID 90809233
2-(1,4-dithian-2-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 75387877
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
CID 57474992
4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
CID 120536394
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid (CID 120536393) is 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)CC1CSCCS1.
What is the InChIKey of 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid?
The InChIKey is XHQAQXQVIUDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c19-16(11-15-13-22-9-10-23-15)18(8-4-7-17(20)21)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,21).
What are the key properties of 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid?
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid has a molecular weight of 353.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120536393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).