(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid

C13H16N2O5 — CID 107565829

IUPAC(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-3-9(12(16)17)15-13(18)14-8-4-5-10-11(6-8)20-7-19-10/h4-6,9H,2-3,7H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyIWQSPYRHYZAEOS-VIFPVBQESA-N
MW280.28 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid

(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid (PubChem CID 107565829) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
PubChem CID107565829
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-3-9(12(16)17)15-13(18)14-8-4-5-10-11(6-8)20-7-19-10/h4-6,9H,2-3,7H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyIWQSPYRHYZAEOS-VIFPVBQESA-N
XLogP1.79
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid (CID 107565829) is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid is CCC[C@H](NC(=O)Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid?
The InChIKey is IWQSPYRHYZAEOS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-3-9(12(16)17)15-13(18)14-8-4-5-10-11(6-8)20-7-19-10/h4-6,9H,2-3,7H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid?
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107565829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).