methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate

C27H29NO2 — CID 139191551

IUPACmethyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-13-25(27(29)30-2)26(24-18-11-6-12-19-24)28(20-22-14-7-4-8-15-22)21-23-16-9-5-10-17-23/h3-12,14-19,25-26H,1,13,20-21H2,2H3/t25-,26-/m0/s1
InChIKeyNKXHLIOWUITOFY-UIOOFZCWSA-N
MW399.53 g/mol
LogP5.80
Rot. Bonds10

About methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate

methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate (PubChem CID 139191551) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
PubChem CID139191551
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Namemethyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-13-25(27(29)30-2)26(24-18-11-6-12-19-24)28(20-22-14-7-4-8-15-22)21-23-16-9-5-10-17-23/h3-12,14-19,25-26H,1,13,20-21H2,2H3/t25-,26-/m0/s1
InChIKeyNKXHLIOWUITOFY-UIOOFZCWSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(R)-phenyl(trimethylsilyloxy)methyl]pent-4-enoate
CID 101058397
methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
CID 10660019
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
2-[benzyl-[methoxy(phenyl)methyl]amino]acetic acid
CID 174418902
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
methyl (2S)-2-(phenylmethoxycarbamoyl)pent-4-enoate
CID 91321403

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate (CID 139191551) is methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate?
The InChIKey is NKXHLIOWUITOFY-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29NO2/c1-3-13-25(27(29)30-2)26(24-18-11-6-12-19-24)28(20-22-14-7-4-8-15-22)21-23-16-9-5-10-17-23/h3-12,14-19,25-26H,1,13,20-21H2,2H3/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate?
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate has a molecular weight of 399.53 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate is sourced from PubChem (CID 139191551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).