undecyl 2-(phenylmethoxycarbonylamino)pentanoate

C24H39NO4 — CID 91723840

IUPACundecyl 2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO4/c1-3-5-6-7-8-9-10-11-15-19-28-23(26)22(16-4-2)25-24(27)29-20-21-17-13-12-14-18-21/h12-14,17-18,22H,3-11,15-16,19-20H2,1-2H3,(H,25,27)
InChIKeySAUONLJIPFLCOB-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.16
Rot. Bonds16

About undecyl 2-(phenylmethoxycarbonylamino)pentanoate

undecyl 2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 91723840) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is undecyl 2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameundecyl 2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID91723840
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Nameundecyl 2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO4/c1-3-5-6-7-8-9-10-11-15-19-28-23(26)22(16-4-2)25-24(27)29-20-21-17-13-12-14-18-21/h12-14,17-18,22H,3-11,15-16,19-20H2,1-2H3,(H,25,27)
InChIKeySAUONLJIPFLCOB-UHFFFAOYSA-N
XLogP6.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)butanoic acid
CID 71336674
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362

Frequently Asked Questions

What is the IUPAC name of undecyl 2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of undecyl 2-(phenylmethoxycarbonylamino)pentanoate (CID 91723840) is undecyl 2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for undecyl 2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for undecyl 2-(phenylmethoxycarbonylamino)pentanoate is CCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCc1ccccc1.
What is the InChIKey of undecyl 2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is SAUONLJIPFLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-3-5-6-7-8-9-10-11-15-19-28-23(26)22(16-4-2)25-24(27)29-20-21-17-13-12-14-18-21/h12-14,17-18,22H,3-11,15-16,19-20H2,1-2H3,(H,25,27).
What are the key properties of undecyl 2-(phenylmethoxycarbonylamino)pentanoate?
undecyl 2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 405.58 g/mol, XLogP of 6.16, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91723840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).