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

C26H35NO2 — CID 102070944

IUPACmethyl (2S)-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-/m0/s1
InChIKeyJVUHKKUMPJIZQD-DQEYMECFSA-N
MW393.57 g/mol
LogP6.22
Rot. Bonds14

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

methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate (PubChem CID 102070944) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
PubChem CID102070944
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Namemethyl (2S)-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-/m0/s1
InChIKeyJVUHKKUMPJIZQD-DQEYMECFSA-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'}

Analyze methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070936
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
CID 101240763
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 9-(benzylamino)undec-10-enoate
CID 134838950
dimethyl 2-(benzylamino)propanedioate
CID 562185
[6-[(benzylamino)-phenylmethyl]-3,7-dimethyloct-7-enyl] acetate
CID 134901382
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The IUPAC name of methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate (CID 102070944) is methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate.
What is the SMILES notation for methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The canonical SMILES for methyl (2S)-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 (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
The InChIKey is JVUHKKUMPJIZQD-DQEYMECFSA-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-/m0/s1.
What are the key properties of methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate?
methyl (2S)-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 (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate is sourced from PubChem (CID 102070944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).