ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate

C21H31N2O4P — CID 169219377

IUPACethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCC.CNP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C19H25N2O4P.C2H6/c1-15(2)24-19(22)18(14-16-10-6-4-7-11-16)21-26(23,20-3)25-17-12-8-5-9-13-17;1-2/h4-13,15,18H,14H2,1-3H3,(H2,20,21,23);1-2H3/t18-,26?;/m0./s1
InChIKeyKIVHHHHXWLDEPI-BJUYUVSNSA-N
MW406.46 g/mol
LogP4.57
Rot. Bonds9

About ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate

ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 169219377) has the molecular formula C21H31N2O4P and a molecular weight of 406.46 g/mol. Its IUPAC name is ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID169219377
Molecular FormulaC21H31N2O4P
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Nameethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCC.CNP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C19H25N2O4P.C2H6/c1-15(2)24-19(22)18(14-16-10-6-4-7-11-16)21-26(23,20-3)25-17-12-8-5-9-13-17;1-2/h4-13,15,18H,14H2,1-3H3,(H2,20,21,23);1-2H3/t18-,26?;/m0./s1
InChIKeyKIVHHHHXWLDEPI-BJUYUVSNSA-N
XLogP4.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]butanoate
CID 123387305
propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
CID 126555385
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
N-[methylamino(phenoxy)phosphoryl]methanamine
CID 15643
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 169219377) is ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate is CC.CNP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is KIVHHHHXWLDEPI-BJUYUVSNSA-N. The full InChI is InChI=1S/C19H25N2O4P.C2H6/c1-15(2)24-19(22)18(14-16-10-6-4-7-11-16)21-26(23,20-3)25-17-12-8-5-9-13-17;1-2/h4-13,15,18H,14H2,1-3H3,(H2,20,21,23);1-2H3/t18-,26?;/m0./s1.
What are the key properties of ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate?
ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 406.46 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 169219377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).