methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate

C26H35NO2 — CID 102070936

IUPACmethyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
SMILESC=CCCCCCCC[C@@H](C(=O)OC)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-15-20-24(26(28)29-2)25(23-18-13-10-14-19-23)27-21-22-16-11-9-12-17-22/h3,9-14,16-19,24-25,27H,1,4-8,15,20-21H2,2H3/t24-,25+/m1/s1
InChIKeyJVUHKKUMPJIZQD-RPBOFIJWSA-N
MW393.57 g/mol
LogP6.22
Rot. Bonds14

About methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate

methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate (PubChem CID 102070936) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
PubChem CID102070936
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Namemethyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
SMILESC=CCCCCCCC[C@@H](C(=O)OC)[C@@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-15-20-24(26(28)29-2)25(23-18-13-10-14-19-23)27-21-22-16-11-9-12-17-22/h3,9-14,16-19,24-25,27H,1,4-8,15,20-21H2,2H3/t24-,25+/m1/s1
InChIKeyJVUHKKUMPJIZQD-RPBOFIJWSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The IUPAC name of methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate (CID 102070936) is methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate.
What is the SMILES notation for methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The canonical SMILES for methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate is C=CCCCCCCC[C@@H](C(=O)OC)[C@@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The InChIKey is JVUHKKUMPJIZQD-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-4-5-6-7-8-15-20-24(26(28)29-2)25(23-18-13-10-14-19-23)27-21-22-16-11-9-12-17-22/h3,9-14,16-19,24-25,27H,1,4-8,15,20-21H2,2H3/t24-,25+/m1/s1.
What are the key properties of methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate has a molecular weight of 393.57 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate is sourced from PubChem (CID 102070936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).