methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride

C20H23ClN2O4 — CID 71818996

IUPACmethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14;/h2-11,16,19H,12-13,21H2,1H3,(H,22,24);1H/t16-,19+;/m1./s1
InChIKeyBKDGEJKAQYSGTI-VWJDFLIZSA-N
MW390.87 g/mol
LogP1.97
Rot. Bonds8

About methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride

methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride (PubChem CID 71818996) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride
PubChem CID71818996
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride
SMILESCOC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C20H22N2O4.ClH/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14;/h2-11,16,19H,12-13,21H2,1H3,(H,22,24);1H/t16-,19+;/m1./s1
InChIKeyBKDGEJKAQYSGTI-VWJDFLIZSA-N
XLogP1.97
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetic acid
CID 71819133
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 71819130
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 142643304
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride (CID 71818996) is methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride is COC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1.Cl.
What is the InChIKey of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride?
The InChIKey is BKDGEJKAQYSGTI-VWJDFLIZSA-N. The full InChI is InChI=1S/C20H22N2O4.ClH/c1-26-20(25)19(15-10-6-3-7-11-15)22-18(24)13-17(23)16(21)12-14-8-4-2-5-9-14;/h2-11,16,19H,12-13,21H2,1H3,(H,22,24);1H/t16-,19+;/m1./s1.
What are the key properties of methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride?
methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride is sourced from PubChem (CID 71818996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).