tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C29H39NO4 — CID 134997109

IUPACtert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C(CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C29H39NO4/c1-8-25-27(34-29(6,7)32-25)24(19-26(31)33-28(3,4)5)30(20-22-15-11-9-12-16-22)21(2)23-17-13-10-14-18-23/h8-18,21,24-25,27H,1,19-20H2,2-7H3/t21-,24?,25-,27+/m1/s1
InChIKeyPMPNUYQTNULCEP-RNPLYAIXSA-N
MW465.63 g/mol
LogP6.06
Rot. Bonds9

About tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 134997109) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID134997109
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Nametert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=C[C@H]1OC(C)(C)O[C@H]1C(CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C29H39NO4/c1-8-25-27(34-29(6,7)32-25)24(19-26(31)33-28(3,4)5)30(20-22-15-11-9-12-16-22)21(2)23-17-13-10-14-18-23/h8-18,21,24-25,27H,1,19-20H2,2-7H3/t21-,24?,25-,27+/m1/s1
InChIKeyPMPNUYQTNULCEP-RNPLYAIXSA-N
XLogP6.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15476753
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25216386
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 73293153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 134997109) is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C=C[C@H]1OC(C)(C)O[C@H]1C(CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is PMPNUYQTNULCEP-RNPLYAIXSA-N. The full InChI is InChI=1S/C29H39NO4/c1-8-25-27(34-29(6,7)32-25)24(19-26(31)33-28(3,4)5)30(20-22-15-11-9-12-16-22)21(2)23-17-13-10-14-18-23/h8-18,21,24-25,27H,1,19-20H2,2-7H3/t21-,24?,25-,27+/m1/s1.
What are the key properties of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 465.63 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 134997109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).