sodium 3-amino-3-(3-bromophenyl)propanoate

C9H9BrNNaO2 — CID 23674479

IUPACsodium 3-amino-3-(3-bromophenyl)propanoate
SMILESNC(CC(=O)[O-])c1cccc(Br)c1.[Na+]
InChIInChI=1S/C9H10BrNO2.Na/c10-7-3-1-2-6(4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);/q;+1/p-1
InChIKeyDTFBDBJZNGOAIR-UHFFFAOYSA-M
MW266.07 g/mol
LogP-2.41
Rot. Bonds3

About sodium 3-amino-3-(3-bromophenyl)propanoate

sodium 3-amino-3-(3-bromophenyl)propanoate (PubChem CID 23674479) has the molecular formula C9H9BrNNaO2 and a molecular weight of 266.07 g/mol. Its IUPAC name is sodium 3-amino-3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Namesodium 3-amino-3-(3-bromophenyl)propanoate
PubChem CID23674479
Molecular FormulaC9H9BrNNaO2
Molecular Weight266.07 g/mol
Exact Mass264.97
IUPAC Namesodium 3-amino-3-(3-bromophenyl)propanoate
SMILESNC(CC(=O)[O-])c1cccc(Br)c1.[Na+]
InChIInChI=1S/C9H10BrNO2.Na/c10-7-3-1-2-6(4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);/q;+1/p-1
InChIKeyDTFBDBJZNGOAIR-UHFFFAOYSA-M
XLogP-2.41
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.07
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
sodium 3-amino-3-phenylpropanoate
CID 67838286
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
3-(3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869213
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
2,3-diamino-3-(3-bromophenyl)propanoic acid
CID 116942287
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-3-(3-bromophenyl)propanoate?
The IUPAC name of sodium 3-amino-3-(3-bromophenyl)propanoate (CID 23674479) is sodium 3-amino-3-(3-bromophenyl)propanoate.
What is the SMILES notation for sodium 3-amino-3-(3-bromophenyl)propanoate?
The canonical SMILES for sodium 3-amino-3-(3-bromophenyl)propanoate is NC(CC(=O)[O-])c1cccc(Br)c1.[Na+].
What is the InChIKey of sodium 3-amino-3-(3-bromophenyl)propanoate?
The InChIKey is DTFBDBJZNGOAIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10BrNO2.Na/c10-7-3-1-2-6(4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3-amino-3-(3-bromophenyl)propanoate?
sodium 3-amino-3-(3-bromophenyl)propanoate has a molecular weight of 266.07 g/mol, XLogP of -2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-3-(3-bromophenyl)propanoate is sourced from PubChem (CID 23674479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).