4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C28H45NO6 — CID 71336674

IUPAC4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-34-27(32)25(22-26(30)31)29-28(33)35-23-24-19-16-15-17-20-24/h15-17,19-20,25H,2-14,18,21-23H2,1H3,(H,29,33)(H,30,31)
InChIKeyBNPILRGMTNLHHH-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.78
Rot. Bonds21

About 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 71336674) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID71336674
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Name4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-34-27(32)25(22-26(30)31)29-28(33)35-23-24-19-16-15-17-20-24/h15-17,19-20,25H,2-14,18,21-23H2,1H3,(H,29,33)(H,30,31)
InChIKeyBNPILRGMTNLHHH-UHFFFAOYSA-N
XLogP6.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 71336674) is 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is BNPILRGMTNLHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-34-27(32)25(22-26(30)31)29-28(33)35-23-24-19-16-15-17-20-24/h15-17,19-20,25H,2-14,18,21-23H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 491.67 g/mol, XLogP of 6.78, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 71336674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).