diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate

C12H19NO2P2 — CID 18736713

IUPACdiphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate
SMILESCNC(Cc1ccc(C)c(C)c1)C(=O)OPP
InChIInChI=1S/C12H19NO2P2/c1-8-4-5-10(6-9(8)2)7-11(13-3)12(14)15-17-16/h4-6,11,13,17H,7,16H2,1-3H3
InChIKeyVPXZFERYSUNYEB-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.36
Rot. Bonds5

About diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate

diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate (PubChem CID 18736713) has the molecular formula C12H19NO2P2 and a molecular weight of 271.24 g/mol. Its IUPAC name is diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namediphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate
PubChem CID18736713
Molecular FormulaC12H19NO2P2
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Namediphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate
SMILESCNC(Cc1ccc(C)c(C)c1)C(=O)OPP
InChIInChI=1S/C12H19NO2P2/c1-8-4-5-10(6-9(8)2)7-11(13-3)12(14)15-17-16/h4-6,11,13,17H,7,16H2,1-3H3
InChIKeyVPXZFERYSUNYEB-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
1-(3,4-dimethylphenyl)-3-methoxy-N,4-dimethylpentan-2-amine
CID 116720122
1,3-bis(3,4-dimethylphenyl)propan-2-ylhydrazine
CID 105215161
2-(methylamino)-3-(4-methylphenyl)propanamide
CID 59568547
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
3-(3,4-dimethylphenyl)-2-(methylamino)propanal
CID 168758829
diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate
CID 158404827
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482

Frequently Asked Questions

What is the IUPAC name of diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate?
The IUPAC name of diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate (CID 18736713) is diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate.
What is the SMILES notation for diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate?
The canonical SMILES for diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate is CNC(Cc1ccc(C)c(C)c1)C(=O)OPP.
What is the InChIKey of diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate?
The InChIKey is VPXZFERYSUNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2P2/c1-8-4-5-10(6-9(8)2)7-11(13-3)12(14)15-17-16/h4-6,11,13,17H,7,16H2,1-3H3.
What are the key properties of diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate?
diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate has a molecular weight of 271.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphanyl 3-(3,4-dimethylphenyl)-2-(methylamino)propanoate is sourced from PubChem (CID 18736713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).