2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid

C24H26N4O5 — CID 20693281

IUPAC2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)C(Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O5/c1-17-7-9-18(10-8-17)13-28(14-22(29)30)23(31)21(11-20-12-25-16-26-20)27-24(32)33-15-19-5-3-2-4-6-19/h2-10,12,16,21H,11,13-15H2,1H3,(H,25,26)(H,27,32)(H,29,30)
InChIKeySUPIIFCIERMIBY-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.67
Rot. Bonds10

About 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid

2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 20693281) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID20693281
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)C(Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O5/c1-17-7-9-18(10-8-17)13-28(14-22(29)30)23(31)21(11-20-12-25-16-26-20)27-24(32)33-15-19-5-3-2-4-6-19/h2-10,12,16,21H,11,13-15H2,1H3,(H,25,26)(H,27,32)(H,29,30)
InChIKeySUPIIFCIERMIBY-UHFFFAOYSA-N
XLogP2.67
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylmethoxyethylamino)ethyl]-[(4-phenylphenyl)methyl]amino]propan-2-yl]carbamate
CID 70153695
benzyl 2-[[2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetyl]amino]acetate
CID 18385497
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 70153818
benzyl N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-phenylpropylamino)ethyl]-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propan-2-yl]carbamate
CID 54237168
benzyl N-[(2S)-1-[[2-[(2-cyano-2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 11802593
benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 70153324
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
benzyl N-[(2S)-1-[[2-[[2-(2-chlorophenyl)-2-phenylethyl]amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 54503149
3-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[2-[(2-methyl-2-phenylpropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 22619724

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid (CID 20693281) is 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)C(Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is SUPIIFCIERMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-17-7-9-18(10-8-17)13-28(14-22(29)30)23(31)21(11-20-12-25-16-26-20)27-24(32)33-15-19-5-3-2-4-6-19/h2-10,12,16,21H,11,13-15H2,1H3,(H,25,26)(H,27,32)(H,29,30).
What are the key properties of 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid?
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 450.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 20693281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).