2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid

C12H18NO6P — CID 174991137

IUPAC2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
SMILESCOCP(=O)(NC(C)C(=O)O)Oc1ccc(CO)cc1
InChIInChI=1S/C12H18NO6P/c1-9(12(15)16)13-20(17,8-18-2)19-11-5-3-10(7-14)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJHJWXWQSXNQQRK-UHFFFAOYSA-N
MW303.25 g/mol
LogP1.42
Rot. Bonds8

About 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid

2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid (PubChem CID 174991137) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
PubChem CID174991137
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
SMILESCOCP(=O)(NC(C)C(=O)O)Oc1ccc(CO)cc1
InChIInChI=1S/C12H18NO6P/c1-9(12(15)16)13-20(17,8-18-2)19-11-5-3-10(7-14)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJHJWXWQSXNQQRK-UHFFFAOYSA-N
XLogP1.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 130297948
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 176807905
propan-2-yl 2-[[[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoate;hydrochloride
CID 174884533
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid (CID 174991137) is 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid is COCP(=O)(NC(C)C(=O)O)Oc1ccc(CO)cc1.
What is the InChIKey of 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
The InChIKey is JHJWXWQSXNQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO6P/c1-9(12(15)16)13-20(17,8-18-2)19-11-5-3-10(7-14)4-6-11/h3-6,9,14H,7-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid?
2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid has a molecular weight of 303.25 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 174991137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).