methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride

C14H29ClN2O3 — CID 129050762

IUPACmethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-14(3,4)5;/h9-11H,7-8,15H2,1-6H3,(H,16,17);1H/t10-,11-;/m0./s1
InChIKeyILZOSPXCOZSDRG-ACMTZBLWSA-N
MW308.85 g/mol
LogP1.88
Rot. Bonds6

About methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride (PubChem CID 129050762) has the molecular formula C14H29ClN2O3 and a molecular weight of 308.85 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
PubChem CID129050762
Molecular FormulaC14H29ClN2O3
Molecular Weight308.85 g/mol
Exact Mass308.19
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)(C)C.Cl
InChIInChI=1S/C14H28N2O3.ClH/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-14(3,4)5;/h9-11H,7-8,15H2,1-6H3,(H,16,17);1H/t10-,11-;/m0./s1
InChIKeyILZOSPXCOZSDRG-ACMTZBLWSA-N
XLogP1.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-methylpentanoate
CID 129404472
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride (CID 129050762) is methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)(C)C.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride?
The InChIKey is ILZOSPXCOZSDRG-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H28N2O3.ClH/c1-9(2)7-11(13(18)19-6)16-12(17)10(15)8-14(3,4)5;/h9-11H,7-8,15H2,1-6H3,(H,16,17);1H/t10-,11-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 129050762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).