benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate

C29H31NO2 — CID 58622798

IUPACbenzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate
SMILESC=CC[C@H](C(=O)OCc1ccccc1)C(/C=C/c1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-3-13-27(29(31)32-22-25-16-9-5-10-17-25)28(21-20-24-14-7-4-8-15-24)30-23(2)26-18-11-6-12-19-26/h3-12,14-21,23,27-28,30H,1,13,22H2,2H3/b21-20+/t23-,27+,28?/m1/s1
InChIKeySQMDXAOVXWKICJ-LQNIZXBXSA-N
MW425.57 g/mol
LogP6.35
Rot. Bonds11

About benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate

benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate (PubChem CID 58622798) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Namebenzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate
PubChem CID58622798
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Namebenzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate
SMILESC=CC[C@H](C(=O)OCc1ccccc1)C(/C=C/c1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-3-13-27(29(31)32-22-25-16-9-5-10-17-25)28(21-20-24-14-7-4-8-15-24)30-23(2)26-18-11-6-12-19-26/h3-12,14-21,23,27-28,30H,1,13,22H2,2H3/b21-20+/t23-,27+,28?/m1/s1
InChIKeySQMDXAOVXWKICJ-LQNIZXBXSA-N
XLogP6.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate with MolForge

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Related Compounds

benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414

Frequently Asked Questions

What is the IUPAC name of benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate?
The IUPAC name of benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate (CID 58622798) is benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate?
The canonical SMILES for benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate is C=CC[C@H](C(=O)OCc1ccccc1)C(/C=C/c1ccccc1)N[C@H](C)c1ccccc1.
What is the InChIKey of benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate?
The InChIKey is SQMDXAOVXWKICJ-LQNIZXBXSA-N. The full InChI is InChI=1S/C29H31NO2/c1-3-13-27(29(31)32-22-25-16-9-5-10-17-25)28(21-20-24-14-7-4-8-15-24)30-23(2)26-18-11-6-12-19-26/h3-12,14-21,23,27-28,30H,1,13,22H2,2H3/b21-20+/t23-,27+,28?/m1/s1.
What are the key properties of benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate?
benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate has a molecular weight of 425.57 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,2S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 58622798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).