disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate

C12H16NNa2O4P — CID 175033830

IUPACdisodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate
SMILESCP(=O)([O-])CCC(NCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H18NO4P.2Na/c1-18(16,17)8-7-11(12(14)15)13-9-10-5-3-2-4-6-10;;/h2-6,11,13H,7-9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyCULQCAJQZKRZNN-UHFFFAOYSA-L
MW315.22 g/mol
LogP-6.44
Rot. Bonds7

About disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate

disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate (PubChem CID 175033830) has the molecular formula C12H16NNa2O4P and a molecular weight of 315.22 g/mol. Its IUPAC name is disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate.

Molecular Properties

Compound Namedisodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate
PubChem CID175033830
Molecular FormulaC12H16NNa2O4P
Molecular Weight315.22 g/mol
Exact Mass315.06
IUPAC Namedisodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate
SMILESCP(=O)([O-])CCC(NCc1ccccc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H18NO4P.2Na/c1-18(16,17)8-7-11(12(14)15)13-9-10-5-3-2-4-6-10;;/h2-6,11,13H,7-9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyCULQCAJQZKRZNN-UHFFFAOYSA-L
XLogP-6.44
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 5-6.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(benzylamino)butanamide
CID 131998527
3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one
CID 167608040
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
2-(benzylamino)nonanoic acid
CID 54889620
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2S)-2-acetamido-4-phenylbutanoate
CID 86308206
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635

Frequently Asked Questions

What is the IUPAC name of disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate?
The IUPAC name of disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate (CID 175033830) is disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate.
What is the SMILES notation for disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate?
The canonical SMILES for disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate is CP(=O)([O-])CCC(NCc1ccccc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate?
The InChIKey is CULQCAJQZKRZNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18NO4P.2Na/c1-18(16,17)8-7-11(12(14)15)13-9-10-5-3-2-4-6-10;;/h2-6,11,13H,7-9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate?
disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate has a molecular weight of 315.22 g/mol, XLogP of -6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate is sourced from PubChem (CID 175033830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).