methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate

C24H26N4O5 — CID 51404153

IUPACmethyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/t20-,21-/m0/s1
InChIKeyYNLHSCNDKQVZDZ-SFTDATJTSA-N
MW450.50 g/mol
LogP2.15
Rot. Bonds10

About methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate (PubChem CID 51404153) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
PubChem CID51404153
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Namemethyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/t20-,21-/m0/s1
InChIKeyYNLHSCNDKQVZDZ-SFTDATJTSA-N
XLogP2.15
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
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
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl N-[(2S)-1-[[(2S,4S)-4-[(1S)-2-amino-1,2-dihydroxyethyl]-1-(1H-imidazol-5-yl)-6-methyl-3-oxoheptan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70520621
ethyl (2S)-2-[[(2S)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 99658003
benzyl N-[3-(4-chlorophenyl)-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 13420955
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate (CID 51404153) is methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is YNLHSCNDKQVZDZ-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 450.50 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 51404153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).