benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate

C26H42N2O5 — CID 10457079

IUPACbenzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(30)27-19-25(31)28-23(20-29)26(32)33-21-22-16-13-12-14-17-22/h12-14,16-17,23,29H,2-11,15,18-21H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyWNLPVNSWPNRWQU-QHCPKHFHSA-N
MW462.63 g/mol
LogP4.02
Rot. Bonds19

About benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate

benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate (PubChem CID 10457079) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate
PubChem CID10457079
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Namebenzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(30)27-19-25(31)28-23(20-29)26(32)33-21-22-16-13-12-14-17-22/h12-14,16-17,23,29H,2-11,15,18-21H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyWNLPVNSWPNRWQU-QHCPKHFHSA-N
XLogP4.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate (CID 10457079) is benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate is CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate?
The InChIKey is WNLPVNSWPNRWQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-18-24(30)27-19-25(31)28-23(20-29)26(32)33-21-22-16-13-12-14-17-22/h12-14,16-17,23,29H,2-11,15,18-21H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate?
benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate has a molecular weight of 462.63 g/mol, XLogP of 4.02, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-hydroxy-2-[[2-(tetradecanoylamino)acetyl]amino]propanoate is sourced from PubChem (CID 10457079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).