2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid

C12H22N2O4S — CID 113480342

IUPAC2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NC1CCS(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-12(2,3)14(8-10(15)16)11(17)13-9-4-6-19(18)7-5-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyHWHFSKFRQDUTKG-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.79
Rot. Bonds3

About 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid

2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid (PubChem CID 113480342) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid
PubChem CID113480342
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)NC1CCS(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-12(2,3)14(8-10(15)16)11(17)13-9-4-6-19(18)7-5-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyHWHFSKFRQDUTKG-UHFFFAOYSA-N
XLogP0.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(piperidin-4-ylcarbamoyl)amino]acetic acid
CID 79257337
2-[tert-butyl-[(3,3-dimethylcyclopentyl)carbamoyl]amino]acetic acid
CID 114549087
2-[tert-butyl-[(1-methylpyrrolidin-3-yl)carbamoyl]amino]acetic acid
CID 79257255
2-[tert-butyl-[(6-oxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 79257016
2-[tert-butyl-[(2-hydroxycyclohexyl)carbamoyl]amino]acetic acid
CID 79257267
2-[tert-butyl-[(5-oxopyrrolidin-3-yl)carbamoyl]amino]acetic acid
CID 106191614
(2R)-2-amino-3,3-dimethyl-N-(1-oxothian-4-yl)butanamide
CID 104864652
3-[tert-butyl-[(1,1-dioxothian-4-yl)carbamoyl]amino]propanoic acid
CID 61201640
2-[tert-butyl(cyclobutylmethylcarbamoyl)amino]acetic acid
CID 79257496
2-[tert-butyl-[(2,6-dioxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 79256698
2-[tert-butyl(1-cyclopropylbutan-2-ylcarbamoyl)amino]acetic acid
CID 79256531
2-[tert-butyl(2-methylpentan-2-ylcarbamoyl)amino]acetic acid
CID 113471918

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid (CID 113480342) is 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)NC1CCS(=O)CC1.
What is the InChIKey of 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid?
The InChIKey is HWHFSKFRQDUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-12(2,3)14(8-10(15)16)11(17)13-9-4-6-19(18)7-5-9/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid?
2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid has a molecular weight of 290.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(1-oxothian-4-yl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 113480342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).