2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid

C11H17N2O5P — CID 57074206

IUPAC2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid
SMILESNC(CCc1ccccc1C(N)P(=O)(O)O)C(=O)O
InChIInChI=1S/C11H17N2O5P/c12-9(11(14)15)6-5-7-3-1-2-4-8(7)10(13)19(16,17)18/h1-4,9-10H,5-6,12-13H2,(H,14,15)(H2,16,17,18)
InChIKeyCELRHRDUQIUGSO-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.17
Rot. Bonds6

About 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid

2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid (PubChem CID 57074206) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid
PubChem CID57074206
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid
SMILESNC(CCc1ccccc1C(N)P(=O)(O)O)C(=O)O
InChIInChI=1S/C11H17N2O5P/c12-9(11(14)15)6-5-7-3-1-2-4-8(7)10(13)19(16,17)18/h1-4,9-10H,5-6,12-13H2,(H,14,15)(H2,16,17,18)
InChIKeyCELRHRDUQIUGSO-UHFFFAOYSA-N
XLogP0.17
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2S)-2-amino-4-(2-azidophenyl)butanoic acid
CID 172530036
(2S)-2-amino-4-(2-amino-3-pyridinyl)butanoic acid
CID 169024941
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
CID 163481333
[(S)-amino-(2-chlorophenyl)methyl]phosphonic acid
CID 101067310
2-amino-4-(1H-indol-4-yl)butanoic acid
CID 69406659
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
2-amino-5-(2-bromophenyl)pentanoic acid
CID 83664407
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
lithium;(2S)-2-amino-4-[2-(1H-imidazol-5-yl)phenyl]butanoic acid;hydride
CID 173053721
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid (CID 57074206) is 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid is NC(CCc1ccccc1C(N)P(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid?
The InChIKey is CELRHRDUQIUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O5P/c12-9(11(14)15)6-5-7-3-1-2-4-8(7)10(13)19(16,17)18/h1-4,9-10H,5-6,12-13H2,(H,14,15)(H2,16,17,18).
What are the key properties of 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid?
2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid has a molecular weight of 288.24 g/mol, XLogP of 0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[amino(phosphono)methyl]phenyl]butanoic acid is sourced from PubChem (CID 57074206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).