ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate

C23H34N2O7 — CID 68638994

IUPACethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate
SMILESCCOC(=O)CCNC(C(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H34N2O7/c1-3-30-20(27)14-16-24-21(22(28)31-4-2)19(26)13-9-6-10-15-25-23(29)32-17-18-11-7-5-8-12-18/h5,7-8,11-12,21,24H,3-4,6,9-10,13-17H2,1-2H3,(H,25,29)
InChIKeyRGCVSRKKUXSZDU-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.52
Rot. Bonds16

About ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate

ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate (PubChem CID 68638994) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate
PubChem CID68638994
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Nameethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate
SMILESCCOC(=O)CCNC(C(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H34N2O7/c1-3-30-20(27)14-16-24-21(22(28)31-4-2)19(26)13-9-6-10-15-25-23(29)32-17-18-11-7-5-8-12-18/h5,7-8,11-12,21,24H,3-4,6,9-10,13-17H2,1-2H3,(H,25,29)
InChIKeyRGCVSRKKUXSZDU-UHFFFAOYSA-N
XLogP2.52
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
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 (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
ethyl 4-ethyl-3-oxo-7-(phenylmethoxycarbonylamino)heptanoate
CID 121286565
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate?
The IUPAC name of ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate (CID 68638994) is ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate.
What is the SMILES notation for ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate?
The canonical SMILES for ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate is CCOC(=O)CCNC(C(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate?
The InChIKey is RGCVSRKKUXSZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-3-30-20(27)14-16-24-21(22(28)31-4-2)19(26)13-9-6-10-15-25-23(29)32-17-18-11-7-5-8-12-18/h5,7-8,11-12,21,24H,3-4,6,9-10,13-17H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate?
ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate has a molecular weight of 450.53 g/mol, XLogP of 2.52, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethoxy-3-oxopropyl)amino]-3-oxo-8-(phenylmethoxycarbonylamino)octanoate is sourced from PubChem (CID 68638994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).