benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate

C28H32NO7P — CID 54002645

IUPACbenzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate
SMILESCOP(=O)(OCCc1ccccc1)O[C@@H](Cc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H32NO7P/c1-33-37(32,35-20-18-23-11-5-2-6-12-23)36-26(21-24-13-7-3-8-14-24)28(31)29-19-17-27(30)34-22-25-15-9-4-10-16-25/h2-16,26H,17-22H2,1H3,(H,29,31)/t26-,37?/m0/s1
InChIKeyKMRPXOFNZOUKBH-XVNGORCSSA-N
MW525.54 g/mol
LogP4.88
Rot. Bonds15

About benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate

benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate (PubChem CID 54002645) has the molecular formula C28H32NO7P and a molecular weight of 525.54 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate
PubChem CID54002645
Molecular FormulaC28H32NO7P
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Namebenzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate
SMILESCOP(=O)(OCCc1ccccc1)O[C@@H](Cc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H32NO7P/c1-33-37(32,35-20-18-23-11-5-2-6-12-23)36-26(21-24-13-7-3-8-14-24)28(31)29-19-17-27(30)34-22-25-15-9-4-10-16-25/h2-16,26H,17-22H2,1H3,(H,29,31)/t26-,37?/m0/s1
InChIKeyKMRPXOFNZOUKBH-XVNGORCSSA-N
XLogP4.88
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
CID 57030534
4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
CID 58153523
ethyl 4-[(2-dimethoxyphosphoryloxy-3-phenylpropanoyl)amino]benzoate
CID 57174211
benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 18648109
azane;benzyl 3-phenylpropanoate
CID 175136325
CID 59270509
CID 59270509

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate (CID 54002645) is benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate is COP(=O)(OCCc1ccccc1)O[C@@H](Cc1ccccc1)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate?
The InChIKey is KMRPXOFNZOUKBH-XVNGORCSSA-N. The full InChI is InChI=1S/C28H32NO7P/c1-33-37(32,35-20-18-23-11-5-2-6-12-23)36-26(21-24-13-7-3-8-14-24)28(31)29-19-17-27(30)34-22-25-15-9-4-10-16-25/h2-16,26H,17-22H2,1H3,(H,29,31)/t26-,37?/m0/s1.
What are the key properties of benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate?
benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate has a molecular weight of 525.54 g/mol, XLogP of 4.88, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-2-[methoxy(2-phenylethoxy)phosphoryl]oxy-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 54002645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).