(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride

C14H19ClN2O5 — CID 67791111

IUPAC(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
SMILESCN[C@@](Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)CC(=O)O.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-16-14(13(20)21,8-9-5-3-2-4-6-9)12(19)10(15)7-11(17)18;/h2-6,10,16H,7-8,15H2,1H3,(H,17,18)(H,20,21);1H/t10-,14+;/m0./s1
InChIKeyZHXFGHDBYWIMAZ-IMVWOWLCSA-N
MW330.77 g/mol
LogP0.06
Rot. Bonds8

About (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride

(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride (PubChem CID 67791111) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
PubChem CID67791111
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride
SMILESCN[C@@](Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)CC(=O)O.Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-16-14(13(20)21,8-9-5-3-2-4-6-9)12(19)10(15)7-11(17)18;/h2-6,10,16H,7-8,15H2,1H3,(H,17,18)(H,20,21);1H/t10-,14+;/m0./s1
InChIKeyZHXFGHDBYWIMAZ-IMVWOWLCSA-N
XLogP0.06
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-3,5-diamino-5-benzyl-6-(benzylamino)-4,6-dioxohexanoic acid;hydrochloride
CID 142646010
methyl 2,4,6-triamino-2-benzyl-3,6-dioxohexanoate;hydrochloride
CID 174308229
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
2-methoxycarbonyl-2-(methylamino)-4-phenylbutanoic acid
CID 154928945
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
acetic acid;(3S)-3-amino-4-oxo-4-[(2-phenylacetyl)amino]butanoic acid
CID 18653902
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 54308046
(2R,5S)-5-amino-2-benzyl-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-oxohexanedioic acid
CID 139640464

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride?
The IUPAC name of (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride (CID 67791111) is (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride.
What is the SMILES notation for (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride?
The canonical SMILES for (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride is CN[C@@](Cc1ccccc1)(C(=O)O)C(=O)[C@@H](N)CC(=O)O.Cl.
What is the InChIKey of (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride?
The InChIKey is ZHXFGHDBYWIMAZ-IMVWOWLCSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-16-14(13(20)21,8-9-5-3-2-4-6-9)12(19)10(15)7-11(17)18;/h2-6,10,16H,7-8,15H2,1H3,(H,17,18)(H,20,21);1H/t10-,14+;/m0./s1.
What are the key properties of (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride?
(2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-amino-2-benzyl-2-(methylamino)-3-oxohexanedioic acid;hydrochloride is sourced from PubChem (CID 67791111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).