benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate

C23H22N2O3 — CID 57156076

IUPACbenzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
SMILESNCC(C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c24-15-21(18-10-5-2-6-11-18)22(26)25-20-13-7-12-19(14-20)23(27)28-16-17-8-3-1-4-9-17/h1-14,21H,15-16,24H2,(H,25,26)
InChIKeyNVHYUWMNQPUPBZ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.72
Rot. Bonds7

About benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate

benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate (PubChem CID 57156076) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
PubChem CID57156076
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namebenzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
SMILESNCC(C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H22N2O3/c24-15-21(18-10-5-2-6-11-18)22(26)25-20-13-7-12-19(14-20)23(27)28-16-17-8-3-1-4-9-17/h1-14,21H,15-16,24H2,(H,25,26)
InChIKeyNVHYUWMNQPUPBZ-UHFFFAOYSA-N
XLogP3.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
CID 168986361
(4-chlorophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 2462278
ditert-butyl 5-[(3-amino-2-phenylpropanoyl)amino]benzene-1,3-dicarboxylate
CID 70283606
[4-[3-amino-1-(4-carbamoylanilino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dichlorobenzoate
CID 71604105
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
3-[[(2R)-2-phenylpentanoyl]amino]benzamide
CID 41260026
benzyl 3-hydroxybenzoate
CID 11736317
2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699939
benzyl benzoate
CID 2345
3-[[(2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 100966642
N-(4-acetylphenyl)-3-amino-2-phenylpropanamide
CID 62877329

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate?
The IUPAC name of benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate (CID 57156076) is benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate?
The canonical SMILES for benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate is NCC(C(=O)Nc1cccc(C(=O)OCc2ccccc2)c1)c1ccccc1.
What is the InChIKey of benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate?
The InChIKey is NVHYUWMNQPUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c24-15-21(18-10-5-2-6-11-18)22(26)25-20-13-7-12-19(14-20)23(27)28-16-17-8-3-1-4-9-17/h1-14,21H,15-16,24H2,(H,25,26).
What are the key properties of benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate?
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate has a molecular weight of 374.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 57156076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).