(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

C18H34ClN3O4S2 — CID 52994209

IUPAC(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](CCSC)C(=O)O)CC1.Cl
InChIInChI=1S/C18H33N3O4S2.ClH/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2;/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyTWJXEWPZWXKGOD-CHAHGSPUSA-N
MW456.07 g/mol
LogP1.73
Rot. Bonds12

About (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride

(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (PubChem CID 52994209) has the molecular formula C18H34ClN3O4S2 and a molecular weight of 456.07 g/mol. Its IUPAC name is (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
PubChem CID52994209
Molecular FormulaC18H34ClN3O4S2
Molecular Weight456.07 g/mol
Exact Mass455.17
IUPAC Name(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](CCSC)C(=O)O)CC1.Cl
InChIInChI=1S/C18H33N3O4S2.ClH/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2;/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyTWJXEWPZWXKGOD-CHAHGSPUSA-N
XLogP1.73
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.07
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
CID 52994221
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid;hydrochloride
CID 52994195
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-[[4-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid
CID 4868836
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
(2S)-1-[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
CID 11876936

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride (CID 52994209) is (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is CSCC[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](CCSC)C(=O)O)CC1.Cl.
What is the InChIKey of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
The InChIKey is TWJXEWPZWXKGOD-CHAHGSPUSA-N. The full InChI is InChI=1S/C18H33N3O4S2.ClH/c1-26-9-7-14(19)17(23)20-11-12-3-5-13(6-4-12)16(22)21-15(18(24)25)8-10-27-2;/h12-15H,3-11,19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1.
What are the key properties of (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride?
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride has a molecular weight of 456.07 g/mol, XLogP of 1.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride is sourced from PubChem (CID 52994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).