[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

C18H34ClN3O4S — CID 44666354

IUPAC[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.[Cl-]
InChIInChI=1S/C18H33N3O4S.ClH/c1-11(2)15(18(24)25)21-16(22)13-6-4-12(5-7-13)10-20-17(23)14(19)8-9-26-3;/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyCGUIVZJNKBDSKV-CHAHGSPUSA-N
MW424.01 g/mol
LogP-2.50
Rot. Bonds10

About [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 44666354) has the molecular formula C18H34ClN3O4S and a molecular weight of 424.01 g/mol. Its IUPAC name is [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
PubChem CID44666354
Molecular FormulaC18H34ClN3O4S
Molecular Weight424.01 g/mol
Exact Mass423.20
IUPAC Name[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.[Cl-]
InChIInChI=1S/C18H33N3O4S.ClH/c1-11(2)15(18(24)25)21-16(22)13-6-4-12(5-7-13)10-20-17(23)14(19)8-9-26-3;/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1
InChIKeyCGUIVZJNKBDSKV-CHAHGSPUSA-N
XLogP-2.50
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44665024
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
(2S)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]butanedioic acid;hydrochloride
CID 52994221
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
[(2S)-1-[[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44665030

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (CID 44666354) is [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is CSCC[C@H]([NH3+])C(=O)NCC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1.[Cl-].
What is the InChIKey of [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is CGUIVZJNKBDSKV-CHAHGSPUSA-N. The full InChI is InChI=1S/C18H33N3O4S.ClH/c1-11(2)15(18(24)25)21-16(22)13-6-4-12(5-7-13)10-20-17(23)14(19)8-9-26-3;/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25);1H/t12?,13?,14-,15+;/m0./s1.
What are the key properties of [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 424.01 g/mol, XLogP of -2.50, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 44666354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).