[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate

C20H22N2O6 — CID 57208458

IUPAC[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate
SMILESCOC(NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-26-17(22-20(25)27-13-15-10-6-3-7-11-15)19(24)28-18(23)16(21)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13,21H2,1H3,(H,22,25)/t16-,17?/m0/s1
InChIKeyMPUVXSBXGCJJPI-BHWOMJMDSA-N
MW386.40 g/mol
LogP1.53
Rot. Bonds8

About [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate

[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate (PubChem CID 57208458) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate
PubChem CID57208458
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate
SMILESCOC(NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-26-17(22-20(25)27-13-15-10-6-3-7-11-15)19(24)28-18(23)16(21)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13,21H2,1H3,(H,22,25)/t16-,17?/m0/s1
InChIKeyMPUVXSBXGCJJPI-BHWOMJMDSA-N
XLogP1.53
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 175525029
CID 175525029
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate (CID 57208458) is [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate is COC(NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate?
The InChIKey is MPUVXSBXGCJJPI-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-26-17(22-20(25)27-13-15-10-6-3-7-11-15)19(24)28-18(23)16(21)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13,21H2,1H3,(H,22,25)/t16-,17?/m0/s1.
What are the key properties of [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate?
[2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 386.40 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 57208458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).