(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C22H29ClN2O6 — CID 89183775

IUPAC(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4.C11H15NO2.ClH/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16);3-7,10H,2,8,12H2,1H3;1H/t8?,9-;10-;/m00./s1
InChIKeySFOFGUQDFAGZCV-PIVIYOGASA-N
MW452.94 g/mol
LogP1.88
Rot. Bonds9

About (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 89183775) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID89183775
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC Name(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4.C11H15NO2.ClH/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16);3-7,10H,2,8,12H2,1H3;1H/t8?,9-;10-;/m00./s1
InChIKeySFOFGUQDFAGZCV-PIVIYOGASA-N
XLogP1.88
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 89183775) is (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is CCOC(=O)[C@@H](N)Cc1ccccc1.Cl.N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is SFOFGUQDFAGZCV-PIVIYOGASA-N. The full InChI is InChI=1S/C11H13NO4.C11H15NO2.ClH/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7;1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16);3-7,10H,2,8,12H2,1H3;1H/t8?,9-;10-;/m00./s1.
What are the key properties of (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 452.94 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 89183775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).