tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate

C21H31NO2 — CID 11438905

IUPACtert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-7-12-18(20(23)24-21(4,5)6)19(13-8-2)22-16(3)17-14-10-9-11-15-17/h7-11,13-16,18-19,22H,1,12H2,2-6H3/b13-8+/t16-,18-,19-/m0/s1
InChIKeyJZEJFCGGHFITEG-CNJNMGJKSA-N
MW329.48 g/mol
LogP4.82
Rot. Bonds8

About tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate

tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate (PubChem CID 11438905) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate
PubChem CID11438905
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nametert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-7-12-18(20(23)24-21(4,5)6)19(13-8-2)22-16(3)17-14-10-9-11-15-17/h7-11,13-16,18-19,22H,1,12H2,2-6H3/b13-8+/t16-,18-,19-/m0/s1
InChIKeyJZEJFCGGHFITEG-CNJNMGJKSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate with MolForge

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Tert-butyl 3-amino-3-phenylpropanoate
CID 14557402
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
2-Methyl-3-(1-phenylethylamino)propanoic acid
CID 2826778
Methyl 3-(benzylamino)-2-methylpropanoate
CID 97781
2-(Benzylamino)-3-methylbutanoic acid
CID 98172
3-(Benzylamino)hexanoic acid
CID 13200147
3-[(1-Phenylethyl)amino]propanoic acid
CID 2826777
3-(Benzylamino)-5,5-dimethyloxolan-2-one--hydrogen chloride (1/1)
CID 3060076
Isobutyric acid, 3-methyl-2-(4-phenyl-1,3-butadienyl)-4-piperidyl ester, hydrochloride, (E,E)-trans-2,3-trans-2,4-
CID 6433996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate?
The IUPAC name of tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate (CID 11438905) is tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate is C=CC[C@H](C(=O)OC(C)(C)C)[C@H](/C=C/C)N[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate?
The InChIKey is JZEJFCGGHFITEG-CNJNMGJKSA-N. The full InChI is InChI=1S/C21H31NO2/c1-7-12-18(20(23)24-21(4,5)6)19(13-8-2)22-16(3)17-14-10-9-11-15-17/h7-11,13-16,18-19,22H,1,12H2,2-6H3/b13-8+/t16-,18-,19-/m0/s1.
What are the key properties of tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate?
tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate has a molecular weight of 329.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3S)-3-[[(1S)-1-phenylethyl]amino]-2-prop-2-enylhex-4-enoate is sourced from PubChem (CID 11438905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).