3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C27H28N2O6 — CID 174236922

IUPAC3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESCc1ccc(O)c(CC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H28N2O6/c1-18-12-13-24(30)21(14-18)16-23(26(32)33)28-25(31)22(15-19-8-4-2-5-9-19)29-27(34)35-17-20-10-6-3-7-11-20/h2-14,22-23,30H,15-17H2,1H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyDTXOWIXTLFFQQA-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.35
Rot. Bonds10

About 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 174236922) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID174236922
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESCc1ccc(O)c(CC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C27H28N2O6/c1-18-12-13-24(30)21(14-18)16-23(26(32)33)28-25(31)22(15-19-8-4-2-5-9-19)29-27(34)35-17-20-10-6-3-7-11-20/h2-14,22-23,30H,15-17H2,1H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyDTXOWIXTLFFQQA-UHFFFAOYSA-N
XLogP3.35
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
CID 67335724
CID 67335724
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 174236922) is 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is Cc1ccc(O)c(CC(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)O)c1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is DTXOWIXTLFFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-18-12-13-24(30)21(14-18)16-23(26(32)33)28-25(31)22(15-19-8-4-2-5-9-19)29-27(34)35-17-20-10-6-3-7-11-20/h2-14,22-23,30H,15-17H2,1H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 174236922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).