2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid

C14H23NO5S — CID 61071310

IUPAC2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NC2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C14H23NO5S/c16-12(15-11-3-7-21(19,20)8-4-11)9-14(10-13(17)18)5-1-2-6-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyWJZARGVWPMVNRX-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.11
Rot. Bonds5

About 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 61071310) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID61071310
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NC2CCS(=O)(=O)CC2)CCCC1
InChIInChI=1S/C14H23NO5S/c16-12(15-11-3-7-21(19,20)8-4-11)9-14(10-13(17)18)5-1-2-6-14/h11H,1-10H2,(H,15,16)(H,17,18)
InChIKeyWJZARGVWPMVNRX-UHFFFAOYSA-N
XLogP1.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminocyclobutyl)-N-(1,1-dioxothian-4-yl)acetamide
CID 79851189
2-[1-(aminomethyl)cyclohexyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 104677414
2-[1-(aminomethyl)cyclohexyl]-N-cyclohexylacetamide
CID 104677352
2-[1-[[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81162871
2-[1-[2-[(2-methyloxolan-3-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 82725733
2-[1-[2-oxo-2-[(1-phenylpyrrolidin-3-yl)amino]ethyl]cyclohexyl]acetic acid
CID 119125137
2-[1-(aminomethyl)cyclobutyl]-N-(1,1-dioxothian-3-yl)acetamide
CID 81168499
2-(cyclopentylamino)-N-(1,1-dioxothian-4-yl)acetamide
CID 60847953
2-[1-[2-[(2-methoxycyclopentyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 62086765
N-(1,1-dioxothiolan-3-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240476
2-[1-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 113485316
2-[1-[(cyclohexylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164862

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 61071310) is 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)NC2CCS(=O)(=O)CC2)CCCC1.
What is the InChIKey of 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is WJZARGVWPMVNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c16-12(15-11-3-7-21(19,20)8-4-11)9-14(10-13(17)18)5-1-2-6-14/h11H,1-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 317.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1,1-dioxothian-4-yl)amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61071310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).