[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate

C29H48N2O6 — CID 139769195

IUPAC[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(NC(=O)OCc1ccccc1)C(=O)NOCC
InChIInChI=1S/C29H48N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)35-24-26(28(33)31-37-4-2)30-29(34)36-23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-24H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyRDWQEEXPTZGZRN-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.37
Rot. Bonds22

About [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate

[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate (PubChem CID 139769195) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate.

Molecular Properties

Compound Name[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
PubChem CID139769195
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Name[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(NC(=O)OCc1ccccc1)C(=O)NOCC
InChIInChI=1S/C29H48N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)35-24-26(28(33)31-37-4-2)30-29(34)36-23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-24H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyRDWQEEXPTZGZRN-UHFFFAOYSA-N
XLogP6.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
benzyl heptadecanoate
CID 522569
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 146335870
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872518
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate?
The IUPAC name of [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate (CID 139769195) is [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate.
What is the SMILES notation for [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate?
The canonical SMILES for [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)OCc1ccccc1)C(=O)NOCC.
What is the InChIKey of [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate?
The InChIKey is RDWQEEXPTZGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)35-24-26(28(33)31-37-4-2)30-29(34)36-23-25-20-17-16-18-21-25/h16-18,20-21,26H,3-15,19,22-24H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate?
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate has a molecular weight of 520.71 g/mol, XLogP of 6.37, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate is sourced from PubChem (CID 139769195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).