methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate

C28H30N2O5 — CID 139618755

IUPACmethyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C28H30N2O5/c1-34-26(31)19-29-27(32)24(17-21-11-5-2-6-12-21)25(18-22-13-7-3-8-14-22)28(33)30-35-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,32)(H,30,33)/t24-,25-/m1/s1
InChIKeyGATHYYLCOXXEPW-JWQCQUIFSA-N
MW474.56 g/mol
LogP3.24
Rot. Bonds12

About methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate

methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate (PubChem CID 139618755) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
PubChem CID139618755
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C28H30N2O5/c1-34-26(31)19-29-27(32)24(17-21-11-5-2-6-12-21)25(18-22-13-7-3-8-14-22)28(33)30-35-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,32)(H,30,33)/t24-,25-/m1/s1
InChIKeyGATHYYLCOXXEPW-JWQCQUIFSA-N
XLogP3.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
methyl 2-[[2-(phenacylamino)-3-phenylpropanoyl]amino]acetate
CID 58817588
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
butane;methyl 2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate;molecular hydrogen
CID 169191947
2,3,4-trihydroxy-N-phenylmethoxybutanamide
CID 130149986
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate (CID 139618755) is methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NOCc1ccccc1.
What is the InChIKey of methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate?
The InChIKey is GATHYYLCOXXEPW-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-34-26(31)19-29-27(32)24(17-21-11-5-2-6-12-21)25(18-22-13-7-3-8-14-22)28(33)30-35-20-23-15-9-4-10-16-23/h2-16,24-25H,17-20H2,1H3,(H,29,32)(H,30,33)/t24-,25-/m1/s1.
What are the key properties of methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate?
methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate has a molecular weight of 474.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,3R)-2,3-dibenzyl-4-oxo-4-(phenylmethoxyamino)butanoyl]amino]acetate is sourced from PubChem (CID 139618755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).