3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

C21H35N2O6P — CID 152753932

IUPAC3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCCOP(=O)(CC(C(=O)O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)C(C)C
InChIInChI=1S/C21H35N2O6P/c1-7-28-30(27,18(22)14(2)3)13-17(19(24)25)16-10-8-9-15(11-16)12-23-20(26)29-21(4,5)6/h8-11,14,17-18H,7,12-13,22H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyXOYUOYHQVSIKCY-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.13
Rot. Bonds10

About 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid (PubChem CID 152753932) has the molecular formula C21H35N2O6P and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
PubChem CID152753932
Molecular FormulaC21H35N2O6P
Molecular Weight442.49 g/mol
Exact Mass442.22
IUPAC Name3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCCOP(=O)(CC(C(=O)O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)C(C)C
InChIInChI=1S/C21H35N2O6P/c1-7-28-30(27,18(22)14(2)3)13-17(19(24)25)16-10-8-9-15(11-16)12-23-20(26)29-21(4,5)6/h8-11,14,17-18H,7,12-13,22H2,1-6H3,(H,23,26)(H,24,25)
InChIKeyXOYUOYHQVSIKCY-UHFFFAOYSA-N
XLogP4.13
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

benzyl 2-amino-2-[ethoxy-[3-methoxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropyl]phosphoryl]-3-methylbutanoate
CID 90806536
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate
CID 165139722
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid (CID 152753932) is 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid is CCOP(=O)(CC(C(=O)O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)C(C)C.
What is the InChIKey of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?
The InChIKey is XOYUOYHQVSIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O6P/c1-7-28-30(27,18(22)14(2)3)13-17(19(24)25)16-10-8-9-15(11-16)12-23-20(26)29-21(4,5)6/h8-11,14,17-18H,7,12-13,22H2,1-6H3,(H,23,26)(H,24,25).
What are the key properties of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?
3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 152753932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).