1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate

C32H52N2O7 — CID 139749763

IUPAC1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
SMILESCCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C32H52N2O7/c1-6-9-11-12-13-14-18-21-27(23-28(35)34-41-24-26-19-16-15-17-20-26)29(36)33-32(25(4)5,30(37)39-8-3)31(38)40-22-10-7-2/h15-17,19-20,25,27H,6-14,18,21-24H2,1-5H3,(H,33,36)(H,34,35)/t27-,32+/m1/s1
InChIKeyJPJPJFFSGKJIEN-ZUKKLESISA-N
MW576.78 g/mol
LogP5.80
Rot. Bonds22

About 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate

1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate (PubChem CID 139749763) has the molecular formula C32H52N2O7 and a molecular weight of 576.78 g/mol. Its IUPAC name is 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
PubChem CID139749763
Molecular FormulaC32H52N2O7
Molecular Weight576.78 g/mol
Exact Mass576.38
IUPAC Name1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
SMILESCCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C32H52N2O7/c1-6-9-11-12-13-14-18-21-27(23-28(35)34-41-24-26-19-16-15-17-20-26)29(36)33-32(25(4)5,30(37)39-8-3)31(38)40-22-10-7-2/h15-17,19-20,25,27H,6-14,18,21-24H2,1-5H3,(H,33,36)(H,34,35)/t27-,32+/m1/s1
InChIKeyJPJPJFFSGKJIEN-ZUKKLESISA-N
XLogP5.80
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate (CID 139749763) is 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate is CCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C.
What is the InChIKey of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The InChIKey is JPJPJFFSGKJIEN-ZUKKLESISA-N. The full InChI is InChI=1S/C32H52N2O7/c1-6-9-11-12-13-14-18-21-27(23-28(35)34-41-24-26-19-16-15-17-20-26)29(36)33-32(25(4)5,30(37)39-8-3)31(38)40-22-10-7-2/h15-17,19-20,25,27H,6-14,18,21-24H2,1-5H3,(H,33,36)(H,34,35)/t27-,32+/m1/s1.
What are the key properties of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate has a molecular weight of 576.78 g/mol, XLogP of 5.80, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139749763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).