(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide

C11H13N3O4 — CID 2376691

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide
SMILESC[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-6(13-11(12)16)10(15)14-7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,14,15)(H3,12,13,16)/t6-/m0/s1
InChIKeyKIGRWDOPPTVSFA-LURJTMIESA-N
MW251.24 g/mol
LogP0.41
Rot. Bonds3

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide (PubChem CID 2376691) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide
PubChem CID2376691
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide
SMILESC[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13N3O4/c1-6(13-11(12)16)10(15)14-7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,14,15)(H3,12,13,16)/t6-/m0/s1
InChIKeyKIGRWDOPPTVSFA-LURJTMIESA-N
XLogP0.41
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide (CID 2376691) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide is C[C@H](NC(N)=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide?
The InChIKey is KIGRWDOPPTVSFA-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6(13-11(12)16)10(15)14-7-2-3-8-9(4-7)18-5-17-8/h2-4,6H,5H2,1H3,(H,14,15)(H3,12,13,16)/t6-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide has a molecular weight of 251.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)propanamide is sourced from PubChem (CID 2376691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).