2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid

C10H12N2O4 — CID 22326283

IUPAC2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
SMILESNC(C(=O)O)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N2O4/c11-8(9(12)10(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9H,4,11-12H2,(H,13,14)
InChIKeyZFVMCYHMQJWNFZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.17
Rot. Bonds3

About 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid

2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 22326283) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
PubChem CID22326283
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
SMILESNC(C(=O)O)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N2O4/c11-8(9(12)10(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9H,4,11-12H2,(H,13,14)
InChIKeyZFVMCYHMQJWNFZ-UHFFFAOYSA-N
XLogP-0.17
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid (CID 22326283) is 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid is NC(C(=O)O)C(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is ZFVMCYHMQJWNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-8(9(12)10(13)14)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9H,4,11-12H2,(H,13,14).
What are the key properties of 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid?
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 22326283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).