2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid

C13H21NO4S2 — CID 120548466

IUPAC2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CC1CSCCS1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H21NO4S2/c15-11(6-10-8-19-4-5-20-10)14-12(13(16)17)9-2-1-3-18-7-9/h9-10,12H,1-8H2,(H,14,15)(H,16,17)
InChIKeyHRWKZLVTCFCVHL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.22
Rot. Bonds5

About 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid

2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548466) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548466
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CC1CSCCS1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H21NO4S2/c15-11(6-10-8-19-4-5-20-10)14-12(13(16)17)9-2-1-3-18-7-9/h9-10,12H,1-8H2,(H,14,15)(H,16,17)
InChIKeyHRWKZLVTCFCVHL-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547875
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690223
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547784
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548156
2-(oxan-3-yl)-2-(oxolane-2-carbonylamino)acetic acid
CID 120548683
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548466) is 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid is O=C(CC1CSCCS1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is HRWKZLVTCFCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c15-11(6-10-8-19-4-5-20-10)14-12(13(16)17)9-2-1-3-18-7-9/h9-10,12H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 319.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-dithian-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).