2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid

C13H22N2O6S — CID 120548156

IUPAC2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CCN1CCCS1(=O)=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H22N2O6S/c16-11(4-6-15-5-2-8-22(15,19)20)14-12(13(17)18)10-3-1-7-21-9-10/h10,12H,1-9H2,(H,14,16)(H,17,18)
InChIKeyONDYUVBLFLXXAP-UHFFFAOYSA-N
MW334.39 g/mol
LogP-0.59
Rot. Bonds6

About 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid

2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548156) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
PubChem CID120548156
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid
SMILESO=C(CCN1CCCS1(=O)=O)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C13H22N2O6S/c16-11(4-6-15-5-2-8-22(15,19)20)14-12(13(17)18)10-3-1-7-21-9-10/h10,12H,1-9H2,(H,14,16)(H,17,18)
InChIKeyONDYUVBLFLXXAP-UHFFFAOYSA-N
XLogP-0.59
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547784
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-[(2-cyclopentyloxyacetyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547465
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]oxan-3-amine
CID 115889214
2-(3-butylsulfanylpropanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547768
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188476
2-(3-methylhexanoylamino)-2-(oxan-3-yl)acetic acid
CID 120547953
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547875
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
CID 119372514
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid (CID 120548156) is 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid is O=C(CCN1CCCS1(=O)=O)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ONDYUVBLFLXXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S/c16-11(4-6-15-5-2-8-22(15,19)20)14-12(13(17)18)10-3-1-7-21-9-10/h10,12H,1-9H2,(H,14,16)(H,17,18).
What are the key properties of 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid?
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid has a molecular weight of 334.39 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).