benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

C21H33ClN2O3S — CID 70619405

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H32N2O3S.ClH/c1-27-13-12-19(21(25)26-15-17-10-6-3-7-11-17)23-20(24)18(22)14-16-8-4-2-5-9-16;/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15,22H2,1H3,(H,23,24);1H/t18-,19-;/m0./s1
InChIKeyVSASAGIEAHSQBG-HLRBRJAUSA-N
MW429.03 g/mol
LogP3.69
Rot. Bonds10

About benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 70619405) has the molecular formula C21H33ClN2O3S and a molecular weight of 429.03 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
PubChem CID70619405
Molecular FormulaC21H33ClN2O3S
Molecular Weight429.03 g/mol
Exact Mass428.19
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H32N2O3S.ClH/c1-27-13-12-19(21(25)26-15-17-10-6-3-7-11-17)23-20(24)18(22)14-16-8-4-2-5-9-16;/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15,22H2,1H3,(H,23,24);1H/t18-,19-;/m0./s1
InChIKeyVSASAGIEAHSQBG-HLRBRJAUSA-N
XLogP3.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.03
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54554752
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
(2S)-2-amino-N-(1-cyclopropyl-2-phenylethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119331086
benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619178
benzyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54253519
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10920270
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
CID 175973508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride (CID 70619405) is benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride is CSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is VSASAGIEAHSQBG-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H32N2O3S.ClH/c1-27-13-12-19(21(25)26-15-17-10-6-3-7-11-17)23-20(24)18(22)14-16-8-4-2-5-9-16;/h3,6-7,10-11,16,18-19H,2,4-5,8-9,12-15,22H2,1H3,(H,23,24);1H/t18-,19-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride?
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 429.03 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 70619405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).