methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

C21H23NO4 — CID 18648848

IUPACmethyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-3-14-21(19(23)25-2,15-17-10-6-4-7-11-17)22-20(24)26-16-18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3,(H,22,24)/t21-/m0/s1
InChIKeyAIQNUOVRUDQGES-NRFANRHFSA-N
MW353.42 g/mol
LogP3.64
Rot. Bonds8

About methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate

methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (PubChem CID 18648848) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
PubChem CID18648848
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
SMILESC=CC[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-3-14-21(19(23)25-2,15-17-10-6-4-7-11-17)22-20(24)26-16-18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3,(H,22,24)/t21-/m0/s1
InChIKeyAIQNUOVRUDQGES-NRFANRHFSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 67855850
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
methyl 2-benzyl-2-[(4-methylbenzoyl)amino]pent-4-enoate
CID 102084219
methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
methyl (2S,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204797
methyl (2R,3S)-2-methyl-3-(phenylmethoxycarbonylamino)-2-prop-2-enylhex-5-enoate
CID 101204804
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The IUPAC name of methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate (CID 18648848) is methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The canonical SMILES for methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is C=CC[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
The InChIKey is AIQNUOVRUDQGES-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-14-21(19(23)25-2,15-17-10-6-4-7-11-17)22-20(24)26-16-18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3,(H,22,24)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate?
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 18648848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).