(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid

C10H10BrNO4 — CID 61149784

IUPAC(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H10BrNO4/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14)/t7-/m0/s1
InChIKeyTYFUQMHWTMBRIV-ZETCQYMHSA-N
MW288.10 g/mol
LogP1.65
Rot. Bonds3

About (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid

(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 61149784) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID61149784
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C10H10BrNO4/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14)/t7-/m0/s1
InChIKeyTYFUQMHWTMBRIV-ZETCQYMHSA-N
XLogP1.65
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid (CID 61149784) is (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid is N[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is TYFUQMHWTMBRIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid?
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 288.10 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 61149784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).