tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate

C23H34N2O4 — CID 135146235

IUPACtert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
SMILESC=C1CN[C@H](C(OC)C(C)C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O4/c1-15-12-18(24-14-15)20(28-6)16(2)21(26)25-19(22(27)29-23(3,4)5)13-17-10-8-7-9-11-17/h7-11,16,18-20,24H,1,12-14H2,2-6H3,(H,25,26)/t16?,18-,19?,20?/m0/s1
InChIKeyHIUBTNHHTKKGOW-MHINKWEDSA-N
MW402.54 g/mol
LogP2.62
Rot. Bonds8

About tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate

tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate (PubChem CID 135146235) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
PubChem CID135146235
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
SMILESC=C1CN[C@H](C(OC)C(C)C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O4/c1-15-12-18(24-14-15)20(28-6)16(2)21(26)25-19(22(27)29-23(3,4)5)13-17-10-8-7-9-11-17/h7-11,16,18-20,24H,1,12-14H2,2-6H3,(H,25,26)/t16?,18-,19?,20?/m0/s1
InChIKeyHIUBTNHHTKKGOW-MHINKWEDSA-N
XLogP2.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2R,3R)-3-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122494644
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate (CID 135146235) is tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate is C=C1CN[C@H](C(OC)C(C)C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is HIUBTNHHTKKGOW-MHINKWEDSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15-12-18(24-14-15)20(28-6)16(2)21(26)25-19(22(27)29-23(3,4)5)13-17-10-8-7-9-11-17/h7-11,16,18-20,24H,1,12-14H2,2-6H3,(H,25,26)/t16?,18-,19?,20?/m0/s1.
What are the key properties of tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 402.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-methoxy-2-methyl-3-[(2S)-4-methylidenepyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 135146235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).