benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

C30H34N2O6 — CID 67600346

IUPACbenzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCc1cc(O)ccc1C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-20(2)27(32-30(36)38-19-23-12-8-5-9-13-23)28(34)31-26(17-24-14-15-25(33)16-21(24)3)29(35)37-18-22-10-6-4-7-11-22/h4-16,20,26-27,33H,17-19H2,1-3H3,(H,31,34)(H,32,36)/t26-,27-/m0/s1
InChIKeyZBNDAIKAJVAALZ-SVBPBHIXSA-N
MW518.61 g/mol
LogP4.42
Rot. Bonds11

About benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate

benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (PubChem CID 67600346) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
PubChem CID67600346
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Namebenzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
SMILESCc1cc(O)ccc1C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-20(2)27(32-30(36)38-19-23-12-8-5-9-13-23)28(34)31-26(17-24-14-15-25(33)16-21(24)3)29(35)37-18-22-10-6-4-7-11-22/h4-16,20,26-27,33H,17-19H2,1-3H3,(H,31,34)(H,32,36)/t26-,27-/m0/s1
InChIKeyZBNDAIKAJVAALZ-SVBPBHIXSA-N
XLogP4.42
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
(2S)-3-(4-hydroxy-2-methylphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 57123967
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate (CID 67600346) is benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
The InChIKey is ZBNDAIKAJVAALZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-20(2)27(32-30(36)38-19-23-12-8-5-9-13-23)28(34)31-26(17-24-14-15-25(33)16-21(24)3)29(35)37-18-22-10-6-4-7-11-22/h4-16,20,26-27,33H,17-19H2,1-3H3,(H,31,34)(H,32,36)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate?
benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate has a molecular weight of 518.61 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate is sourced from PubChem (CID 67600346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).