2-[methyl(phosphono)amino]butanoic acid

C5H12NO5P — CID 175198290

IUPAC2-[methyl(phosphono)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)P(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-3-4(5(7)8)6(2)12(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyPTBCIKFUCVIIKR-UHFFFAOYSA-N
MW197.13 g/mol
LogP-0.13
Rot. Bonds4

About 2-[methyl(phosphono)amino]butanoic acid

2-[methyl(phosphono)amino]butanoic acid (PubChem CID 175198290) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-[methyl(phosphono)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(phosphono)amino]butanoic acid
PubChem CID175198290
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name2-[methyl(phosphono)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)P(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-3-4(5(7)8)6(2)12(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11)
InChIKeyPTBCIKFUCVIIKR-UHFFFAOYSA-N
XLogP-0.13
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
2-[2-aminoethyl(methyl)amino]butanoic acid
CID 63654075
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
CID 112661600
2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
CID 159913511
2-[methyl-(2-propoxyacetyl)amino]butanoic acid
CID 107937887
2-[diphosphonomethyl(methyl)amino]butanedioic acid
CID 74933579
2-[1-(dimethylamino)propan-2-yl-ethylamino]butanoic acid
CID 103189748
2-[(2-amino-2-ethylbutanoyl)-methylamino]butanoic acid
CID 79812427

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phosphono)amino]butanoic acid?
The IUPAC name of 2-[methyl(phosphono)amino]butanoic acid (CID 175198290) is 2-[methyl(phosphono)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(phosphono)amino]butanoic acid?
The canonical SMILES for 2-[methyl(phosphono)amino]butanoic acid is CCC(C(=O)O)N(C)P(=O)(O)O.
What is the InChIKey of 2-[methyl(phosphono)amino]butanoic acid?
The InChIKey is PTBCIKFUCVIIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c1-3-4(5(7)8)6(2)12(9,10)11/h4H,3H2,1-2H3,(H,7,8)(H2,9,10,11).
What are the key properties of 2-[methyl(phosphono)amino]butanoic acid?
2-[methyl(phosphono)amino]butanoic acid has a molecular weight of 197.13 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phosphono)amino]butanoic acid is sourced from PubChem (CID 175198290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).