(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid

C12H14N2O5 — CID 908999

IUPAC(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(11(15)16)14-12(17)13-5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1
InChIKeyCOEVXHBITJDVNK-SSDOTTSWSA-N
MW266.25 g/mol
LogP0.69
Rot. Bonds4

About (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid

(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid (PubChem CID 908999) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
PubChem CID908999
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
SMILESC[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(11(15)16)14-12(17)13-5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1
InChIKeyCOEVXHBITJDVNK-SSDOTTSWSA-N
XLogP0.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid (CID 908999) is (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid is C[C@@H](NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is COEVXHBITJDVNK-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7(11(15)16)14-12(17)13-5-8-2-3-9-10(4-8)19-6-18-9/h2-4,7H,5-6H2,1H3,(H,15,16)(H2,13,14,17)/t7-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid?
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.69, 4 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-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 908999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).