2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid

C12H24N3O5P — CID 162820848

IUPAC2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(N)CCP(C)(C)=O)C(=O)O
InChIInChI=1S/C12H24N3O5P/c1-7(10(16)15-8(2)12(18)19)14-11(17)9(13)5-6-21(3,4)20/h7-9H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyYGNXEZOPSLBXAG-UHFFFAOYSA-N
MW321.31 g/mol
LogP-0.58
Rot. Bonds8

About 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid

2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid (PubChem CID 162820848) has the molecular formula C12H24N3O5P and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
PubChem CID162820848
Molecular FormulaC12H24N3O5P
Molecular Weight321.31 g/mol
Exact Mass321.15
IUPAC Name2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
SMILESCC(NC(=O)C(C)NC(=O)C(N)CCP(C)(C)=O)C(=O)O
InChIInChI=1S/C12H24N3O5P/c1-7(10(16)15-8(2)12(18)19)14-11(17)9(13)5-6-21(3,4)20/h7-9H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyYGNXEZOPSLBXAG-UHFFFAOYSA-N
XLogP-0.58
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
CID 18611958
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
CID 162874256
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239
2-[2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 4079599
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid?
The IUPAC name of 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid (CID 162820848) is 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid?
The canonical SMILES for 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid is CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(C)=O)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid?
The InChIKey is YGNXEZOPSLBXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3O5P/c1-7(10(16)15-8(2)12(18)19)14-11(17)9(13)5-6-21(3,4)20/h7-9H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid?
2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid has a molecular weight of 321.31 g/mol, XLogP of -0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid is sourced from PubChem (CID 162820848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).