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

C22H32N4O3 — CID 123393242

IUPACtert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
SMILESCN(CCCc1ccccc1)CC(=O)NC(Cc1cnc[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)19(13-18-14-23-16-24-18)25-20(27)15-26(4)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14,16,19H,8,11-13,15H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyHREGNUJESXCBSM-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.34
Rot. Bonds10

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

tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate (PubChem CID 123393242) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
PubChem CID123393242
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
SMILESCN(CCCc1ccccc1)CC(=O)NC(Cc1cnc[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)19(13-18-14-23-16-24-18)25-20(27)15-26(4)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14,16,19H,8,11-13,15H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyHREGNUJESXCBSM-UHFFFAOYSA-N
XLogP2.34
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 67421989
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
2-[[2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-benzylamino]acetic acid
CID 67430533
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253
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
2-[[2-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]-2-oxoethyl]-(3-phenylpropyl)amino]acetic acid
CID 67421276
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 66694275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate (CID 123393242) is tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate is CN(CCCc1ccccc1)CC(=O)NC(Cc1cnc[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate?
The InChIKey is HREGNUJESXCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2,3)29-21(28)19(13-18-14-23-16-24-18)25-20(27)15-26(4)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14,16,19H,8,11-13,15H2,1-4H3,(H,23,24)(H,25,27).
What are the key properties of tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate?
tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate has a molecular weight of 400.52 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 123393242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).