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

C21H32N2O3S — CID 54554752

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O3S/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)/t18-,19-/m0/s1
InChIKeyZMJTUMFSWJFSCD-OALUTQOASA-N
MW392.57 g/mol
LogP3.27
Rot. Bonds10

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

benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 54554752) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID54554752
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O3S/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)/t18-,19-/m0/s1
InChIKeyZMJTUMFSWJFSCD-OALUTQOASA-N
XLogP3.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619405
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
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
benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619178
(2S)-2-amino-N-(1-cyclopropyl-2-phenylethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119331086
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?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 54554752) is benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ZMJTUMFSWJFSCD-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N2O3S/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)/t18-,19-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate?
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 392.57 g/mol, XLogP of 3.27, 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 is sourced from PubChem (CID 54554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).