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

C17H32ClN3O5S — CID 44665024

IUPAC[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]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)O)CC1.[Cl-]
InChIInChI=1S/C17H31N3O5S.ClH/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2;/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H/t10?,11?,12?,13-,14+;/m0./s1
InChIKeyHNCXWHFKKBQJPS-VMZYMCEXSA-N
MW425.98 g/mol
LogP-3.77
Rot. Bonds10

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

[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 44665024) has the molecular formula C17H32ClN3O5S and a molecular weight of 425.98 g/mol. Its IUPAC name is [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
PubChem CID44665024
Molecular FormulaC17H32ClN3O5S
Molecular Weight425.98 g/mol
Exact Mass425.18
IUPAC Name[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]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)O)CC1.[Cl-]
InChIInChI=1S/C17H31N3O5S.ClH/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2;/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H/t10?,11?,12?,13-,14+;/m0./s1
InChIKeyHNCXWHFKKBQJPS-VMZYMCEXSA-N
XLogP-3.77
TPSA143.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 5-3.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
CID 44666354
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 7096418
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(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]-3-methylbutanoic acid
CID 7096607
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4837952
2-[[4-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4838210
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726
(2R)-2-[[4-[[[(2R)-2-azaniumyl-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoate
CID 7096902
[(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-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (CID 44665024) is [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]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)O)CC1.[Cl-].
What is the InChIKey of [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is HNCXWHFKKBQJPS-VMZYMCEXSA-N. The full InChI is InChI=1S/C17H31N3O5S.ClH/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2;/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H/t10?,11?,12?,13-,14+;/m0./s1.
What are the key properties of [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
[(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 425.98 g/mol, XLogP of -3.77, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[[(1R)-1-carboxy-2-hydroxypropyl]carbamoyl]cyclohexyl]methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 44665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).