1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate

C19H25NO8 — CID 154125275

IUPAC1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)C(CCCNC(=O)OCc1ccccc1)OC
InChIInChI=1S/C19H25NO8/c1-3-26-16(21)12-17(22)28-18(23)15(25-2)10-7-11-20-19(24)27-13-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3,(H,20,24)
InChIKeyQNOCLMLTKMSMNP-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.73
Rot. Bonds11

About 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate

1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate (PubChem CID 154125275) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate
PubChem CID154125275
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)C(CCCNC(=O)OCc1ccccc1)OC
InChIInChI=1S/C19H25NO8/c1-3-26-16(21)12-17(22)28-18(23)15(25-2)10-7-11-20-19(24)27-13-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3,(H,20,24)
InChIKeyQNOCLMLTKMSMNP-UHFFFAOYSA-N
XLogP1.73
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
CID 121286565
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
2-phenylmethoxy-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67292704
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate (CID 154125275) is 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate is CCOC(=O)CC(=O)OC(=O)C(CCCNC(=O)OCc1ccccc1)OC.
What is the InChIKey of 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate?
The InChIKey is QNOCLMLTKMSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-3-26-16(21)12-17(22)28-18(23)15(25-2)10-7-11-20-19(24)27-13-14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3,(H,20,24).
What are the key properties of 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate?
1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate has a molecular weight of 395.41 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-methoxy-5-(phenylmethoxycarbonylamino)pentanoyl] propanedioate is sourced from PubChem (CID 154125275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).