(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid

C12H22N2O5 — CID 103927678

IUPAC(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-7-18-4-5-19-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1
InChIKeyYPLXWYOULFQSSZ-GKAPJAKFSA-N
MW274.32 g/mol
LogP0.20
Rot. Bonds4

About (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid

(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 103927678) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID103927678
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCC1COCCO1)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-7-18-4-5-19-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1
InChIKeyYPLXWYOULFQSSZ-GKAPJAKFSA-N
XLogP0.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-dioxan-2-ylmethylcarbamoylamino)propanoic acid
CID 61209591
(2R)-3,3-dimethyl-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]butanoic acid
CID 103928142
(2S)-2-(1,4-dioxan-2-ylmethylamino)-3,3-dimethylbutanamide
CID 167858059
3-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069548
2-amino-N-(1,4-dioxan-2-ylmethyl)-2-methylpropanamide
CID 61266429
N-(1,4-dioxan-2-ylmethyl)-2-methyl-2-(methylamino)propanamide
CID 62847455
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436
2-(1,4-dioxan-2-ylmethylsulfamoyl)propanoic acid
CID 61457773
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
(2S)-3,3-dimethyl-2-[(2-morpholin-2-ylacetyl)amino]butanoic acid
CID 66429146

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 103927678) is (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)NCC1COCCO1)C(=O)O.
What is the InChIKey of (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is YPLXWYOULFQSSZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-7-18-4-5-19-8/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t8?,9-/m0/s1.
What are the key properties of (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 274.32 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 (2R)-2-(1,4-dioxan-2-ylmethylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).