(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid

C20H26NO5P — CID 175806173

IUPAC(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
SMILESCc1ccccc1OCP(=O)(Oc1ccccc1)N(C(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C20H26NO5P/c1-15(2)21(17(4)20(22)23)27(24,26-18-11-6-5-7-12-18)14-25-19-13-9-8-10-16(19)3/h5-13,15,17H,14H2,1-4H3,(H,22,23)/t17-,27?/m0/s1
InChIKeyAZOVYIBMEDZZMS-OIGLVOGNSA-N
MW391.40 g/mol
LogP4.79
Rot. Bonds9

About (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid

(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (PubChem CID 175806173) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
PubChem CID175806173
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
SMILESCc1ccccc1OCP(=O)(Oc1ccccc1)N(C(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C20H26NO5P/c1-15(2)21(17(4)20(22)23)27(24,26-18-11-6-5-7-12-18)14-25-19-13-9-8-10-16(19)3/h5-13,15,17H,14H2,1-4H3,(H,22,23)/t17-,27?/m0/s1
InChIKeyAZOVYIBMEDZZMS-OIGLVOGNSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylphenyl) phenyl phosphate
CID 14618640
2,3-dimethyl-4-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 103497587
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
2-[2-(2-methylphenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838634
(2S)-N-[2-(2-methylphenoxy)ethyl]-2-phenoxypropanamide
CID 94633957
lithium 2-(2-methylphenoxy)acetate
CID 19205696
(2R)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-phenoxypropanamide
CID 94623488
2-[4-(2-methylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 60832572
2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
CID 87160463
2-[4-(2-methylphenoxy)butylsulfinyl]propanoic acid
CID 123103877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid (CID 175806173) is (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid is Cc1ccccc1OCP(=O)(Oc1ccccc1)N(C(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
The InChIKey is AZOVYIBMEDZZMS-OIGLVOGNSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-15(2)21(17(4)20(22)23)27(24,26-18-11-6-5-7-12-18)14-25-19-13-9-8-10-16(19)3/h5-13,15,17H,14H2,1-4H3,(H,22,23)/t17-,27?/m0/s1.
What are the key properties of (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid?
(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid has a molecular weight of 391.40 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 175806173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).