[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

C23H26N2O8 — CID 164714534

IUPAC[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](N)C(=O)OC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O8/c1-2-30-21(27)15-31-18-10-8-16(9-11-18)12-19(24)22(28)33-20(26)13-25-23(29)32-14-17-6-4-3-5-7-17/h3-11,19H,2,12-15,24H2,1H3,(H,25,29)/t19-/m0/s1
InChIKeyNGOXTEFHRFEIOM-IBGZPJMESA-N
MW458.47 g/mol
LogP1.49
Rot. Bonds11

About [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate

[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (PubChem CID 164714534) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.

Molecular Properties

Compound Name[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
PubChem CID164714534
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
SMILESCCOC(=O)COc1ccc(C[C@H](N)C(=O)OC(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O8/c1-2-30-21(27)15-31-18-10-8-16(9-11-18)12-19(24)22(28)33-20(26)13-25-23(29)32-14-17-6-4-3-5-7-17/h3-11,19H,2,12-15,24H2,1H3,(H,25,29)/t19-/m0/s1
InChIKeyNGOXTEFHRFEIOM-IBGZPJMESA-N
XLogP1.49
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 166820857
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817

Frequently Asked Questions

What is the IUPAC name of [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The IUPAC name of [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate (CID 164714534) is [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate.
What is the SMILES notation for [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The canonical SMILES for [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is CCOC(=O)COc1ccc(C[C@H](N)C(=O)OC(=O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
The InChIKey is NGOXTEFHRFEIOM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O8/c1-2-30-21(27)15-31-18-10-8-16(9-11-18)12-19(24)22(28)33-20(26)13-25-23(29)32-14-17-6-4-3-5-7-17/h3-11,19H,2,12-15,24H2,1H3,(H,25,29)/t19-/m0/s1.
What are the key properties of [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate?
[2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate has a molecular weight of 458.47 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylmethoxycarbonylamino)acetyl] (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate is sourced from PubChem (CID 164714534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).