sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

C33H46N2NaO10P — CID 23692081

IUPACsodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])O[C@H](OC(=O)CC)C(C)C)C(C)C.[Na+]
InChIInChI=1S/C33H47N2O10P.Na/c1-7-29(38)42-32(22(3)4)44-46(41,45-33(23(5)6)43-30(39)8-2)21-35-27(31(40)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25;/h9-17,22-23,27,32-33,35H,7-8,18-21H2,1-6H3,(H,34,40)(H,36,37);/q;+1/p-1/t27?,32-,33?,46?;/m0./s1
InChIKeyXRZRYDQGGARAOY-OVJCUTLZSA-M
MW684.70 g/mol
LogP1.17
Rot. Bonds20

About sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (PubChem CID 23692081) has the molecular formula C33H46N2NaO10P and a molecular weight of 684.70 g/mol. Its IUPAC name is sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
PubChem CID23692081
Molecular FormulaC33H46N2NaO10P
Molecular Weight684.70 g/mol
Exact Mass684.28
IUPAC Namesodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])O[C@H](OC(=O)CC)C(C)C)C(C)C.[Na+]
InChIInChI=1S/C33H47N2O10P.Na/c1-7-29(38)42-32(22(3)4)44-46(41,45-33(23(5)6)43-30(39)8-2)21-35-27(31(40)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25;/h9-17,22-23,27,32-33,35H,7-8,18-21H2,1-6H3,(H,34,40)(H,36,37);/q;+1/p-1/t27?,32-,33?,46?;/m0./s1
InChIKeyXRZRYDQGGARAOY-OVJCUTLZSA-M
XLogP1.17
TPSA169.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.70
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 18648109
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895
ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 19094329
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
N-(3-oxobutyl)-3-phenyl-2-(propylamino)propanamide
CID 22901016
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
sodium 4-[[5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
CID 74088781
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The IUPAC name of sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (CID 23692081) is sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is CCC(=O)OC(OP(=O)(CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])O[C@H](OC(=O)CC)C(C)C)C(C)C.[Na+].
What is the InChIKey of sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The InChIKey is XRZRYDQGGARAOY-OVJCUTLZSA-M. The full InChI is InChI=1S/C33H47N2O10P.Na/c1-7-29(38)42-32(22(3)4)44-46(41,45-33(23(5)6)43-30(39)8-2)21-35-27(31(40)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25;/h9-17,22-23,27,32-33,35H,7-8,18-21H2,1-6H3,(H,34,40)(H,36,37);/q;+1/p-1/t27?,32-,33?,46?;/m0./s1.
What are the key properties of sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate has a molecular weight of 684.70 g/mol, XLogP of 1.17, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 23692081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).