methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate

C13H19ClNO4P — CID 46914183

IUPACmethyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(Cl)Oc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19ClNO4P/c1-9(2)12(13(16)18-4)15-20(14,17)19-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,17)/t12-,20?/m0/s1
InChIKeySPNJEZUZYXODTD-SVZXGPMESA-N
MW319.73 g/mol
LogP3.51
Rot. Bonds6

About methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate

methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate (PubChem CID 46914183) has the molecular formula C13H19ClNO4P and a molecular weight of 319.73 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
PubChem CID46914183
Molecular FormulaC13H19ClNO4P
Molecular Weight319.73 g/mol
Exact Mass319.07
IUPAC Namemethyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(Cl)Oc1ccc(C)cc1)C(C)C
InChIInChI=1S/C13H19ClNO4P/c1-9(2)12(13(16)18-4)15-20(14,17)19-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,17)/t12-,20?/m0/s1
InChIKeySPNJEZUZYXODTD-SVZXGPMESA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
CID 87147748
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
CID 143327902
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 130297948
(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
CID 89194973
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846
methyl 2-[[2-amino-2-(4-methylphenyl)acetyl]amino]-3-methylbutanoate
CID 106312267
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate (CID 46914183) is methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate is COC(=O)[C@@H](NP(=O)(Cl)Oc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate?
The InChIKey is SPNJEZUZYXODTD-SVZXGPMESA-N. The full InChI is InChI=1S/C13H19ClNO4P/c1-9(2)12(13(16)18-4)15-20(14,17)19-11-7-5-10(3)6-8-11/h5-9,12H,1-4H3,(H,15,17)/t12-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate?
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate has a molecular weight of 319.73 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 46914183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).