methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate

C27H28N2O5 — CID 70965829

IUPACmethyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-34-25(31)18-22(16-20-12-14-23(30)15-13-20)28-27(33)24(17-19-8-4-2-5-9-19)29-26(32)21-10-6-3-7-11-21/h2-15,22,24,30H,16-18H2,1H3,(H,28,33)(H,29,32)/t22-,24-/m0/s1
InChIKeyWPYYVBRCLBAKLS-UPVQGACJSA-N
MW460.53 g/mol
LogP3.02
Rot. Bonds10

About methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate

methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate (PubChem CID 70965829) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
PubChem CID70965829
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namemethyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H28N2O5/c1-34-25(31)18-22(16-20-12-14-23(30)15-13-20)28-27(33)24(17-19-8-4-2-5-9-19)29-26(32)21-10-6-3-7-11-21/h2-15,22,24,30H,16-18H2,1H3,(H,28,33)(H,29,32)/t22-,24-/m0/s1
InChIKeyWPYYVBRCLBAKLS-UPVQGACJSA-N
XLogP3.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 156695006
methyl (3S)-3-amino-4-(4-hydroxyphenyl)butanoate;methyl (3S)-3-[(4-tert-butylbenzoyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 159065132

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate (CID 70965829) is methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate is COC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate?
The InChIKey is WPYYVBRCLBAKLS-UPVQGACJSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-34-25(31)18-22(16-20-12-14-23(30)15-13-20)28-27(33)24(17-19-8-4-2-5-9-19)29-26(32)21-10-6-3-7-11-21/h2-15,22,24,30H,16-18H2,1H3,(H,28,33)(H,29,32)/t22-,24-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate?
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate has a molecular weight of 460.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 70965829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).