dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride

C25H33ClN2O5 — CID 67676263

IUPACdibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-25(2,3)22(26)23(29)27-20(24(30)32-17-19-12-8-5-9-13-19)14-15-21(28)31-16-18-10-6-4-7-11-18;/h4-13,20,22H,14-17,26H2,1-3H3,(H,27,29);1H/t20-,22+;/m0./s1
InChIKeySZSGSVPIJUPQSV-IKGOIYPNSA-N
MW477.00 g/mol
LogP3.53
Rot. Bonds10

About dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride

dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride (PubChem CID 67676263) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
PubChem CID67676263
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Namedibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-25(2,3)22(26)23(29)27-20(24(30)32-17-19-12-8-5-9-13-19)14-15-21(28)31-16-18-10-6-4-7-11-18;/h4-13,20,22H,14-17,26H2,1-3H3,(H,27,29);1H/t20-,22+;/m0./s1
InChIKeySZSGSVPIJUPQSV-IKGOIYPNSA-N
XLogP3.53
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride with MolForge

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Related Compounds

dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-acetamidohexanedioate
CID 11811063
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10818175
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride?
The IUPAC name of dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride (CID 67676263) is dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride.
What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride?
The canonical SMILES for dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride is CC(C)(C)[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride?
The InChIKey is SZSGSVPIJUPQSV-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H32N2O5.ClH/c1-25(2,3)22(26)23(29)27-20(24(30)32-17-19-12-8-5-9-13-19)14-15-21(28)31-16-18-10-6-4-7-11-18;/h4-13,20,22H,14-17,26H2,1-3H3,(H,27,29);1H/t20-,22+;/m0./s1.
What are the key properties of dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride?
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride is sourced from PubChem (CID 67676263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).