2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C10H18N2O4S — CID 22848427

IUPAC2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CNC(N)=S)C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H18N2O4S/c1-10(2)15-6(4-8(13)14)3-7(16-10)5-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H3,11,12,17)/t6-,7+/m1/s1
InChIKeyIBOLQCLDXINAIF-RQJHMYQMSA-N
MW262.33 g/mol
LogP0.20
Rot. Bonds4

About 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 22848427) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID22848427
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CNC(N)=S)C[C@H](CC(=O)O)O1
InChIInChI=1S/C10H18N2O4S/c1-10(2)15-6(4-8(13)14)3-7(16-10)5-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H3,11,12,17)/t6-,7+/m1/s1
InChIKeyIBOLQCLDXINAIF-RQJHMYQMSA-N
XLogP0.20
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 22848427) is 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CNC(N)=S)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is IBOLQCLDXINAIF-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-10(2)15-6(4-8(13)14)3-7(16-10)5-12-9(11)17/h6-7H,3-5H2,1-2H3,(H,13,14)(H3,11,12,17)/t6-,7+/m1/s1.
What are the key properties of 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 262.33 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-[(carbamothioylamino)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 22848427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).