methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride

C20H24ClN3O4 — CID 119282834

IUPACmethyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-27-19(25)13-22-18(24)12-15-7-9-16(10-8-15)23-20(26)17(21)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,21H2,1H3,(H,22,24)(H,23,26);1H/t17-;/m0./s1
InChIKeyBQPGQZXVICWJNW-LMOVPXPDSA-N
MW405.88 g/mol
LogP1.45
Rot. Bonds8

About methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride

methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride (PubChem CID 119282834) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
PubChem CID119282834
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Namemethyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-27-19(25)13-22-18(24)12-15-7-9-16(10-8-15)23-20(26)17(21)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,21H2,1H3,(H,22,24)(H,23,26);1H/t17-;/m0./s1
InChIKeyBQPGQZXVICWJNW-LMOVPXPDSA-N
XLogP1.45
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(2-amino-3-phenylpropanoyl)amino]acetate;hydrochloride
CID 70536433
methyl 2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetate;hydrochloride
CID 13131506
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278732
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523244
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride (CID 119282834) is methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)Cc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1.Cl.
What is the InChIKey of methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride?
The InChIKey is BQPGQZXVICWJNW-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c1-27-19(25)13-22-18(24)12-15-7-9-16(10-8-15)23-20(26)17(21)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,21H2,1H3,(H,22,24)(H,23,26);1H/t17-;/m0./s1.
What are the key properties of methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride?
methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]acetyl]amino]acetate;hydrochloride is sourced from PubChem (CID 119282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).