benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate

C26H26N2O5 — CID 175897082

IUPACbenzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate
SMILESN[C@@H](Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C26H26N2O5/c27-24(25(31)28-22(16-29)14-18-9-11-23(30)12-10-18)15-20-7-4-8-21(13-20)26(32)33-17-19-5-2-1-3-6-19/h1-13,16,22,24,30H,14-15,17,27H2,(H,28,31)/t22-,24-/m0/s1
InChIKeyLGPSBZONWOMDMZ-UPVQGACJSA-N
MW446.50 g/mol
LogP2.55
Rot. Bonds10

About benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate

benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate (PubChem CID 175897082) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate
PubChem CID175897082
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namebenzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate
SMILESN[C@@H](Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C26H26N2O5/c27-24(25(31)28-22(16-29)14-18-9-11-23(30)12-10-18)15-20-7-4-8-21(13-20)26(32)33-17-19-5-2-1-3-6-19/h1-13,16,22,24,30H,14-15,17,27H2,(H,28,31)/t22-,24-/m0/s1
InChIKeyLGPSBZONWOMDMZ-UPVQGACJSA-N
XLogP2.55
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
benzyl 3-hydroxybenzoate
CID 11736317
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42632624
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18223402
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102142469

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate?
The IUPAC name of benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate (CID 175897082) is benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate.
What is the SMILES notation for benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate?
The canonical SMILES for benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate is N[C@@H](Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)N[C@H](C=O)Cc1ccc(O)cc1.
What is the InChIKey of benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate?
The InChIKey is LGPSBZONWOMDMZ-UPVQGACJSA-N. The full InChI is InChI=1S/C26H26N2O5/c27-24(25(31)28-22(16-29)14-18-9-11-23(30)12-10-18)15-20-7-4-8-21(13-20)26(32)33-17-19-5-2-1-3-6-19/h1-13,16,22,24,30H,14-15,17,27H2,(H,28,31)/t22-,24-/m0/s1.
What are the key properties of benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate?
benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate has a molecular weight of 446.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S)-2-amino-3-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 175897082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).