5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C29H47NO6 — CID 71336676

IUPAC5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCCCCCCCCC(CCCC)OC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H47NO6/c1-3-5-7-8-9-10-11-12-16-20-25(19-6-4-2)36-28(33)26(21-22-27(31)32)30-29(34)35-23-24-17-14-13-15-18-24/h13-15,17-18,25-26H,3-12,16,19-23H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyOOMLAWXTBVYIEH-UHFFFAOYSA-N
MW505.70 g/mol
LogP7.17
Rot. Bonds21

About 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 71336676) has the molecular formula C29H47NO6 and a molecular weight of 505.70 g/mol. Its IUPAC name is 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID71336676
Molecular FormulaC29H47NO6
Molecular Weight505.70 g/mol
Exact Mass505.34
IUPAC Name5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCCCCCCCCCCC(CCCC)OC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H47NO6/c1-3-5-7-8-9-10-11-12-16-20-25(19-6-4-2)36-28(33)26(21-22-27(31)32)30-29(34)35-23-24-17-14-13-15-18-24/h13-15,17-18,25-26H,3-12,16,19-23H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyOOMLAWXTBVYIEH-UHFFFAOYSA-N
XLogP7.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 57.17
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

undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
2,2,2-trichloroethyl (3R)-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]oxyhexadecanoate
CID 54076469

Frequently Asked Questions

What is the IUPAC name of 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 71336676) is 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CCCCCCCCCCCC(CCCC)OC(=O)C(CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is OOMLAWXTBVYIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO6/c1-3-5-7-8-9-10-11-12-16-20-25(19-6-4-2)36-28(33)26(21-22-27(31)32)30-29(34)35-23-24-17-14-13-15-18-24/h13-15,17-18,25-26H,3-12,16,19-23H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 505.70 g/mol, XLogP of 7.17, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 71336676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).