methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate

C21H29NO7 — CID 11080038

IUPACmethyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate
SMILESCOC(=O)/C(=C/[C@H](OCc1ccccc1)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1)OC
InChIInChI=1S/C21H29NO7/c1-14(23)22-19(18-13-28-21(2,3)29-18)16(11-17(25-4)20(24)26-5)27-12-15-9-7-6-8-10-15/h6-11,16,18-19H,12-13H2,1-5H3,(H,22,23)/b17-11-/t16-,18-,19+/m0/s1
InChIKeyXQDCGCDRBZNXPP-URJCDIQJSA-N
MW407.46 g/mol
LogP1.93
Rot. Bonds9

About methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate

methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate (PubChem CID 11080038) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate
PubChem CID11080038
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Namemethyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate
SMILESCOC(=O)/C(=C/[C@H](OCc1ccccc1)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1)OC
InChIInChI=1S/C21H29NO7/c1-14(23)22-19(18-13-28-21(2,3)29-18)16(11-17(25-4)20(24)26-5)27-12-15-9-7-6-8-10-15/h6-11,16,18-19H,12-13H2,1-5H3,(H,22,23)/b17-11-/t16-,18-,19+/m0/s1
InChIKeyXQDCGCDRBZNXPP-URJCDIQJSA-N
XLogP1.93
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate?
The IUPAC name of methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate (CID 11080038) is methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate.
What is the SMILES notation for methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate?
The canonical SMILES for methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate is COC(=O)/C(=C/[C@H](OCc1ccccc1)[C@@H](NC(C)=O)[C@@H]1COC(C)(C)O1)OC.
What is the InChIKey of methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate?
The InChIKey is XQDCGCDRBZNXPP-URJCDIQJSA-N. The full InChI is InChI=1S/C21H29NO7/c1-14(23)22-19(18-13-28-21(2,3)29-18)16(11-17(25-4)20(24)26-5)27-12-15-9-7-6-8-10-15/h6-11,16,18-19H,12-13H2,1-5H3,(H,22,23)/b17-11-/t16-,18-,19+/m0/s1.
What are the key properties of methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate?
methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate has a molecular weight of 407.46 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate is sourced from PubChem (CID 11080038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).