tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate

C28H37NO2 — CID 101242018

IUPACtert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H](C(=C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H37NO2/c1-8-15-25(27(30)31-28(5,6)7)26(21(2)3)29(20-23-16-11-9-12-17-23)22(4)24-18-13-10-14-19-24/h8-14,16-19,22,25-26H,1-2,15,20H2,3-7H3/t22-,25-,26-/m0/s1
InChIKeyJNMBMKRWNGPIKF-HRNNMHKYSA-N
MW419.61 g/mol
LogP6.73
Rot. Bonds10

About tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate

tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate (PubChem CID 101242018) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate
PubChem CID101242018
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Nametert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H](C(=C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C28H37NO2/c1-8-15-25(27(30)31-28(5,6)7)26(21(2)3)29(20-23-16-11-9-12-17-23)22(4)24-18-13-10-14-19-24/h8-14,16-19,22,25-26H,1-2,15,20H2,3-7H3/t22-,25-,26-/m0/s1
InChIKeyJNMBMKRWNGPIKF-HRNNMHKYSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.73
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

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Ethyl 1-benzylpiperidine-3-carboxylate
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methyl 2-[(2S)-1-benzylpiperidin-2-yl]acetate
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Methyl (2R)-3-(dibenzylamino)-2-fluoropropanoate
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tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
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2S,3S,alphaS-tert-butyl-3-(benzyl(1-phenylethyl)amino)-5-(tert-butyldimethylsilyloxy)-2-fluoropentanoate
CID 49841734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate?
The IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate (CID 101242018) is tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate is C=CC[C@H](C(=O)OC(C)(C)C)[C@H](C(=C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate?
The InChIKey is JNMBMKRWNGPIKF-HRNNMHKYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-8-15-25(27(30)31-28(5,6)7)26(21(2)3)29(20-23-16-11-9-12-17-23)22(4)24-18-13-10-14-19-24/h8-14,16-19,22,25-26H,1-2,15,20H2,3-7H3/t22-,25-,26-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate?
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate has a molecular weight of 419.61 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-methyl-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 101242018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).