undecyl (2S)-2-(naphthalen-2-ylamino)propanoate

C24H35NO2 — CID 57117072

IUPACundecyl (2S)-2-(naphthalen-2-ylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)[C@H](C)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H35NO2/c1-3-4-5-6-7-8-9-10-13-18-27-24(26)20(2)25-23-17-16-21-14-11-12-15-22(21)19-23/h11-12,14-17,19-20,25H,3-10,13,18H2,1-2H3/t20-/m0/s1
InChIKeyBIMBRXPRWDODAQ-FQEVSTJZSA-N
MW369.55 g/mol
LogP6.71
Rot. Bonds13

About undecyl (2S)-2-(naphthalen-2-ylamino)propanoate

undecyl (2S)-2-(naphthalen-2-ylamino)propanoate (PubChem CID 57117072) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is undecyl (2S)-2-(naphthalen-2-ylamino)propanoate.

Molecular Properties

Compound Nameundecyl (2S)-2-(naphthalen-2-ylamino)propanoate
PubChem CID57117072
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Nameundecyl (2S)-2-(naphthalen-2-ylamino)propanoate
SMILESCCCCCCCCCCCOC(=O)[C@H](C)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H35NO2/c1-3-4-5-6-7-8-9-10-13-18-27-24(26)20(2)25-23-17-16-21-14-11-12-15-22(21)19-23/h11-12,14-17,19-20,25H,3-10,13,18H2,1-2H3/t20-/m0/s1
InChIKeyBIMBRXPRWDODAQ-FQEVSTJZSA-N
XLogP6.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecyl (2S)-2-(naphthalen-2-ylamino)propanoate?
The IUPAC name of undecyl (2S)-2-(naphthalen-2-ylamino)propanoate (CID 57117072) is undecyl (2S)-2-(naphthalen-2-ylamino)propanoate.
What is the SMILES notation for undecyl (2S)-2-(naphthalen-2-ylamino)propanoate?
The canonical SMILES for undecyl (2S)-2-(naphthalen-2-ylamino)propanoate is CCCCCCCCCCCOC(=O)[C@H](C)Nc1ccc2ccccc2c1.
What is the InChIKey of undecyl (2S)-2-(naphthalen-2-ylamino)propanoate?
The InChIKey is BIMBRXPRWDODAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35NO2/c1-3-4-5-6-7-8-9-10-13-18-27-24(26)20(2)25-23-17-16-21-14-11-12-15-22(21)19-23/h11-12,14-17,19-20,25H,3-10,13,18H2,1-2H3/t20-/m0/s1.
What are the key properties of undecyl (2S)-2-(naphthalen-2-ylamino)propanoate?
undecyl (2S)-2-(naphthalen-2-ylamino)propanoate has a molecular weight of 369.55 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (2S)-2-(naphthalen-2-ylamino)propanoate is sourced from PubChem (CID 57117072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).