2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

C14H20NO8P — CID 71014386

IUPAC2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESNC(CCP(=O)(O)C(O)c1ccc(OCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H20NO8P/c15-11(13(18)19)6-8-24(21,22)14(20)9-1-3-10(4-2-9)23-7-5-12(16)17/h1-4,11,14,20H,5-8,15H2,(H,16,17)(H,18,19)(H,21,22)
InChIKeyXLPJBZZPEIOLFC-UHFFFAOYSA-N
MW361.29 g/mol
LogP0.60
Rot. Bonds10

About 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (PubChem CID 71014386) has the molecular formula C14H20NO8P and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
PubChem CID71014386
Molecular FormulaC14H20NO8P
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESNC(CCP(=O)(O)C(O)c1ccc(OCCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H20NO8P/c15-11(13(18)19)6-8-24(21,22)14(20)9-1-3-10(4-2-9)23-7-5-12(16)17/h1-4,11,14,20H,5-8,15H2,(H,16,17)(H,18,19)(H,21,22)
InChIKeyXLPJBZZPEIOLFC-UHFFFAOYSA-N
XLogP0.60
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
CID 122197948
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
CID 71041749
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
(5R,6S)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxy-6-(4-octoxyphenyl)hexanoic acid
CID 10479172
2-amino-2-[4-(2-methoxyethoxy)phenyl]acetic acid
CID 77128718
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
CID 46898087
2-amino-4-diphenoxyphosphorylbutanoic acid
CID 23582839
3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592967
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The IUPAC name of 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (CID 71014386) is 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The canonical SMILES for 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is NC(CCP(=O)(O)C(O)c1ccc(OCCC(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The InChIKey is XLPJBZZPEIOLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO8P/c15-11(13(18)19)6-8-24(21,22)14(20)9-1-3-10(4-2-9)23-7-5-12(16)17/h1-4,11,14,20H,5-8,15H2,(H,16,17)(H,18,19)(H,21,22).
What are the key properties of 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid has a molecular weight of 361.29 g/mol, XLogP of 0.60, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[[4-(2-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is sourced from PubChem (CID 71014386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).