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

C20H23ClN2O4 — CID 71819130

IUPAC(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4.ClH/c21-16(11-14-7-3-1-4-8-14)18(23)13-19(24)22-17(20(25)26)12-15-9-5-2-6-10-15;/h1-10,16-17H,11-13,21H2,(H,22,24)(H,25,26);1H/t16-,17+;/m1./s1
InChIKeyTYROSYKERZRBRZ-PPPUBMIESA-N
MW390.87 g/mol
LogP1.75
Rot. Bonds9

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

(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 71819130) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
PubChem CID71819130
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22N2O4.ClH/c21-16(11-14-7-3-1-4-8-14)18(23)13-19(24)22-17(20(25)26)12-15-9-5-2-6-10-15;/h1-10,16-17H,11-13,21H2,(H,22,24)(H,25,26);1H/t16-,17+;/m1./s1
InChIKeyTYROSYKERZRBRZ-PPPUBMIESA-N
XLogP1.75
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
methyl (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-2-phenylacetate;hydrochloride
CID 71818996
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]-3-phenylpropanoic acid
CID 11949370
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride (CID 71819130) is (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride is Cl.N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
The InChIKey is TYROSYKERZRBRZ-PPPUBMIESA-N. The full InChI is InChI=1S/C20H22N2O4.ClH/c21-16(11-14-7-3-1-4-8-14)18(23)13-19(24)22-17(20(25)26)12-15-9-5-2-6-10-15;/h1-10,16-17H,11-13,21H2,(H,22,24)(H,25,26);1H/t16-,17+;/m1./s1.
What are the key properties of (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 71819130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).