(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid

C14H18N2O5 — CID 103927435

IUPAC(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)11(12(17)18)16-13(19)15-8-4-5-9-10(6-8)21-7-20-9/h4-6,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyMMPSOGOMGAPJLL-NSHDSACASA-N
MW294.31 g/mol
LogP2.04
Rot. Bonds3

About (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid

(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid (PubChem CID 103927435) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
PubChem CID103927435
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-14(2,3)11(12(17)18)16-13(19)15-8-4-5-9-10(6-8)21-7-20-9/h4-6,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyMMPSOGOMGAPJLL-NSHDSACASA-N
XLogP2.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-cyclopropylpropanoic acid
CID 61193605
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid (CID 103927435) is (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is MMPSOGOMGAPJLL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)11(12(17)18)16-13(19)15-8-4-5-9-10(6-8)21-7-20-9/h4-6,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid?
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103927435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).