[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate

C26H30N2O8 — CID 101142290

IUPAC[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate
SMILESO=C(N[C@@H](CO)C(=O)OCC/C=C/CCOC(=O)[C@H](CO)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O8/c29-17-21(27-23(31)19-11-5-3-6-12-19)25(33)35-15-9-1-2-10-16-36-26(34)22(18-30)28-24(32)20-13-7-4-8-14-20/h1-8,11-14,21-22,29-30H,9-10,15-18H2,(H,27,31)(H,28,32)/b2-1+/t21-,22-/m0/s1
InChIKeyCBGUZZKLPSHTPF-HNSCLNPNSA-N
MW498.53 g/mol
LogP0.99
Rot. Bonds14

About [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate

[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate (PubChem CID 101142290) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate.

Molecular Properties

Compound Name[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate
PubChem CID101142290
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate
SMILESO=C(N[C@@H](CO)C(=O)OCC/C=C/CCOC(=O)[C@H](CO)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N2O8/c29-17-21(27-23(31)19-11-5-3-6-12-19)25(33)35-15-9-1-2-10-16-36-26(34)22(18-30)28-24(32)20-13-7-4-8-14-20/h1-8,11-14,21-22,29-30H,9-10,15-18H2,(H,27,31)(H,28,32)/b2-1+/t21-,22-/m0/s1
InChIKeyCBGUZZKLPSHTPF-HNSCLNPNSA-N
XLogP0.99
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl (2R)-2-benzamido-3-hydroxypropanoate
CID 101068165
butan-2-yl (2S)-2-benzamido-3-hydroxypropanoate
CID 101068168
(3-methylquinoxalin-2-yl)methyl (2R)-2-benzamido-3-hydroxypropanoate
CID 51966253
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-benzamido-3-hydroxypropanoate
CID 55885608
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
benzyl (2S)-3-hydroxy-2-[(4-propan-2-yloxybenzoyl)amino]propanoate
CID 46201346
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate?
The IUPAC name of [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate (CID 101142290) is [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate.
What is the SMILES notation for [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate?
The canonical SMILES for [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate is O=C(N[C@@H](CO)C(=O)OCC/C=C/CCOC(=O)[C@H](CO)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate?
The InChIKey is CBGUZZKLPSHTPF-HNSCLNPNSA-N. The full InChI is InChI=1S/C26H30N2O8/c29-17-21(27-23(31)19-11-5-3-6-12-19)25(33)35-15-9-1-2-10-16-36-26(34)22(18-30)28-24(32)20-13-7-4-8-14-20/h1-8,11-14,21-22,29-30H,9-10,15-18H2,(H,27,31)(H,28,32)/b2-1+/t21-,22-/m0/s1.
What are the key properties of [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate?
[(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate has a molecular weight of 498.53 g/mol, XLogP of 0.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[(2S)-2-benzamido-3-hydroxypropanoyl]oxyhex-3-enyl] (2S)-2-benzamido-3-hydroxypropanoate is sourced from PubChem (CID 101142290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).