sodium 3-(propan-2-ylamino)propanoate

C6H12NNaO2 — CID 102309270

IUPACsodium 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO2.Na/c1-5(2)7-4-3-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyHFEOXDQKOKLSHQ-UHFFFAOYSA-M
MW153.16 g/mol
LogP-3.87
Rot. Bonds4

About sodium 3-(propan-2-ylamino)propanoate

sodium 3-(propan-2-ylamino)propanoate (PubChem CID 102309270) has the molecular formula C6H12NNaO2 and a molecular weight of 153.16 g/mol. Its IUPAC name is sodium 3-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namesodium 3-(propan-2-ylamino)propanoate
PubChem CID102309270
Molecular FormulaC6H12NNaO2
Molecular Weight153.16 g/mol
Exact Mass153.08
IUPAC Namesodium 3-(propan-2-ylamino)propanoate
SMILESCC(C)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO2.Na/c1-5(2)7-4-3-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyHFEOXDQKOKLSHQ-UHFFFAOYSA-M
XLogP-3.87
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-3.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propan-2-ylamino)propanamide
CID 18768059
S-sulfanyl 3-(propan-2-ylamino)propanethioate
CID 134462355
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066
1-(propan-2-ylamino)heptan-3-one
CID 116556374
2-methyl-6-(propan-2-ylamino)hex-1-en-3-one
CID 116558170
N-methyl-N-(3-methylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 60854332
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60854503
3-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61160431
3-(propan-2-ylamino)-1-pyrrol-1-ylpropan-1-one
CID 176777495
N-(2-ethoxypropyl)-3-(propan-2-ylamino)propanamide
CID 115734235
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
sodium 5-methylhexanoate
CID 58914873

Frequently Asked Questions

What is the IUPAC name of sodium 3-(propan-2-ylamino)propanoate?
The IUPAC name of sodium 3-(propan-2-ylamino)propanoate (CID 102309270) is sodium 3-(propan-2-ylamino)propanoate.
What is the SMILES notation for sodium 3-(propan-2-ylamino)propanoate?
The canonical SMILES for sodium 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(propan-2-ylamino)propanoate?
The InChIKey is HFEOXDQKOKLSHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2.Na/c1-5(2)7-4-3-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-(propan-2-ylamino)propanoate?
sodium 3-(propan-2-ylamino)propanoate has a molecular weight of 153.16 g/mol, XLogP of -3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 102309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).