(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid

C18H30NO5P — CID 130300922

IUPAC(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(N[C@](C)(C(=O)O)C(C)C)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C18H30NO5P/c1-12(2)15-9-8-14(5)10-16(15)24-25(22,11-23-7)19-18(6,13(3)4)17(20)21/h8-10,12-13H,11H2,1-7H3,(H,19,22)(H,20,21)/t18-,25?/m0/s1
InChIKeyZWCUHNYCRXWJGF-CPFIQGLUSA-N
MW371.41 g/mol
LogP4.38
Rot. Bonds9

About (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid

(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 130300922) has the molecular formula C18H30NO5P and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid
PubChem CID130300922
Molecular FormulaC18H30NO5P
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(N[C@](C)(C(=O)O)C(C)C)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C18H30NO5P/c1-12(2)15-9-8-14(5)10-16(15)24-25(22,11-23-7)19-18(6,13(3)4)17(20)21/h8-10,12-13H,11H2,1-7H3,(H,19,22)(H,20,21)/t18-,25?/m0/s1
InChIKeyZWCUHNYCRXWJGF-CPFIQGLUSA-N
XLogP4.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid with MolForge

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Related Compounds

methyl (5-methyl-2-propan-2-ylphenyl) hydrogen phosphate
CID 174605575
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
methyl 2-methyl-3-(5-methyl-2-propan-2-ylphenoxy)propanoate
CID 43537579
methyl 2-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]pentanoate
CID 55584646
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 7728220
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 78759979
2,4-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7600117
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
3-(5-methyl-2-propan-2-ylphenoxy)benzoic acid
CID 63943066
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)acetamide
CID 18823962
N-(2-methyl-1-phenylpropan-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133202200
3,4-dimethoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4923561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 130300922) is (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(N[C@](C)(C(=O)O)C(C)C)Oc1cc(C)ccc1C(C)C.
What is the InChIKey of (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The InChIKey is ZWCUHNYCRXWJGF-CPFIQGLUSA-N. The full InChI is InChI=1S/C18H30NO5P/c1-12(2)15-9-8-14(5)10-16(15)24-25(22,11-23-7)19-18(6,13(3)4)17(20)21/h8-10,12-13H,11H2,1-7H3,(H,19,22)(H,20,21)/t18-,25?/m0/s1.
What are the key properties of (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid?
(2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 371.41 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methoxymethyl-(5-methyl-2-propan-2-ylphenoxy)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 130300922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).