sodium 3-amino-3-phenylpropanoate

C9H10NNaO2 — CID 67838286

IUPACsodium 3-amino-3-phenylpropanoate
SMILESNC(CC(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H11NO2.Na/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);/q;+1/p-1
InChIKeyQJFUUTKUASLWJR-UHFFFAOYSA-M
MW187.17 g/mol
LogP-3.17
Rot. Bonds3

About sodium 3-amino-3-phenylpropanoate

sodium 3-amino-3-phenylpropanoate (PubChem CID 67838286) has the molecular formula C9H10NNaO2 and a molecular weight of 187.17 g/mol. Its IUPAC name is sodium 3-amino-3-phenylpropanoate.

Molecular Properties

Compound Namesodium 3-amino-3-phenylpropanoate
PubChem CID67838286
Molecular FormulaC9H10NNaO2
Molecular Weight187.17 g/mol
Exact Mass187.06
IUPAC Namesodium 3-amino-3-phenylpropanoate
SMILESNC(CC(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C9H11NO2.Na/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);/q;+1/p-1
InChIKeyQJFUUTKUASLWJR-UHFFFAOYSA-M
XLogP-3.17
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-3.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 3-amino-3-(3-bromophenyl)propanoate
CID 23674479
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
3-amino-3-(3-chlorophenyl)propanoate
CID 22608540
(3S)-3-phenylbutanoate
CID 6950118
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-amino-1-cyclopropyl-3-phenylpropan-1-one
CID 116553143
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
4-oxo-3-phenylpentanoate
CID 78435368
3-amino-N-ethyl-N-methyl-3-phenylpropanamide
CID 43263469
1-amino-5-methyl-1-phenylhex-5-en-3-one
CID 116553116

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-3-phenylpropanoate?
The IUPAC name of sodium 3-amino-3-phenylpropanoate (CID 67838286) is sodium 3-amino-3-phenylpropanoate.
What is the SMILES notation for sodium 3-amino-3-phenylpropanoate?
The canonical SMILES for sodium 3-amino-3-phenylpropanoate is NC(CC(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-amino-3-phenylpropanoate?
The InChIKey is QJFUUTKUASLWJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO2.Na/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-amino-3-phenylpropanoate?
sodium 3-amino-3-phenylpropanoate has a molecular weight of 187.17 g/mol, XLogP of -3.17, 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-phenylpropanoate is sourced from PubChem (CID 67838286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).