benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate

C29H33N3O4 — CID 144576469

IUPACbenzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
SMILESCC(NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O4/c1-21(31-28(34)25(30)18-17-22-11-5-2-6-12-22)27(33)32-26(19-23-13-7-3-8-14-23)29(35)36-20-24-15-9-4-10-16-24/h2-16,21,25-26H,17-20,30H2,1H3,(H,31,34)(H,32,33)/t21?,25-,26-/m0/s1
InChIKeyNSBNZFGKFPFOHX-RMFXBNNXSA-N
MW487.60 g/mol
LogP2.92
Rot. Bonds12

About benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate

benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate (PubChem CID 144576469) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
PubChem CID144576469
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namebenzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
SMILESCC(NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33N3O4/c1-21(31-28(34)25(30)18-17-22-11-5-2-6-12-22)27(33)32-26(19-23-13-7-3-8-14-23)29(35)36-20-24-15-9-4-10-16-24/h2-16,21,25-26H,17-20,30H2,1H3,(H,31,34)(H,32,33)/t21?,25-,26-/m0/s1
InChIKeyNSBNZFGKFPFOHX-RMFXBNNXSA-N
XLogP2.92
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate (CID 144576469) is benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate is CC(NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate?
The InChIKey is NSBNZFGKFPFOHX-RMFXBNNXSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-21(31-28(34)25(30)18-17-22-11-5-2-6-12-22)27(33)32-26(19-23-13-7-3-8-14-23)29(35)36-20-24-15-9-4-10-16-24/h2-16,21,25-26H,17-20,30H2,1H3,(H,31,34)(H,32,33)/t21?,25-,26-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate?
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate has a molecular weight of 487.60 g/mol, XLogP of 2.92, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 144576469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).