tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate

C24H34N4O5 — CID 67421989

IUPACtert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CN(CCCc1ccccc1)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)20(13-19-14-25-17-26-19)27-21(29)15-28(16-22(30)32-4)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,14,17,20H,8,11-13,15-16H2,1-4H3,(H,25,26)(H,27,29)/t20-/m0/s1
InChIKeyYPPGPUAZVJPKPG-FQEVSTJZSA-N
MW458.56 g/mol
LogP1.89
Rot. Bonds12

About tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate

tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate (PubChem CID 67421989) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate
PubChem CID67421989
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Nametert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CN(CCCc1ccccc1)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)20(13-19-14-25-17-26-19)27-21(29)15-28(16-22(30)32-4)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,14,17,20H,8,11-13,15-16H2,1-4H3,(H,25,26)(H,27,29)/t20-/m0/s1
InChIKeyYPPGPUAZVJPKPG-FQEVSTJZSA-N
XLogP1.89
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 123393242
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
2-[[2-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
CID 67421276
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
2-[[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-(naphthalen-2-ylmethyl)amino]acetic acid
CID 67411077
2-[[2-[[(1S)-2-(1H-imidazol-5-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
CID 67423229
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
tert-butyl (2S)-2-[[(2R)-4-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 124870580
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate (CID 67421989) is tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate is COC(=O)CN(CCCc1ccccc1)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate?
The InChIKey is YPPGPUAZVJPKPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-24(2,3)33-23(31)20(13-19-14-25-17-26-19)27-21(29)15-28(16-22(30)32-4)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,14,17,20H,8,11-13,15-16H2,1-4H3,(H,25,26)(H,27,29)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate?
tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate has a molecular weight of 458.56 g/mol, XLogP of 1.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 67421989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).