(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one

C14H25N3O2S — CID 155563838

IUPAC(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one
SMILESN[C@@H](CS)C(=O)N1CCNC(=O)[C@@H]1CC1CCCCC1
InChIInChI=1S/C14H25N3O2S/c15-11(9-20)14(19)17-7-6-16-13(18)12(17)8-10-4-2-1-3-5-10/h10-12,20H,1-9,15H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyAXNIXTXYYMIRHT-RYUDHWBXSA-N
MW299.44 g/mol
LogP0.54
Rot. Bonds4

About (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one

(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one (PubChem CID 155563838) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one
PubChem CID155563838
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one
SMILESN[C@@H](CS)C(=O)N1CCNC(=O)[C@@H]1CC1CCCCC1
InChIInChI=1S/C14H25N3O2S/c15-11(9-20)14(19)17-7-6-16-13(18)12(17)8-10-4-2-1-3-5-10/h10-12,20H,1-9,15H2,(H,16,18)/t11-,12-/m0/s1
InChIKeyAXNIXTXYYMIRHT-RYUDHWBXSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-(piperidin-1-yl)ethan-1-one
CID 23646030
(3R,6S)-6-Butyl-1-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 9857957
(3R,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10269453
(3S,6S)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10155008
(3R,6R)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10269452
2-Cyclohexylamino-1-piperidin-1-yl-propan-1-one
CID 10376940
2-Amino-2-cyclohexyl-1-piperidin-1-yl-ethanone
CID 44364133
N-[(2R)-1-(methylamino)-3-methylsulfanyl-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 145989285
(3S,6R)-1,6-Bis-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 10155007
4-methyl-N-[1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 16187658
(3S,6R)-3-(2-methylpropyl)-6-(sulfanylmethyl)piperazine-2,5-dione
CID 57345574
1,6-Bis(cyclohexylmethyl)-3-(sulfanylmethyl)piperazine-2,5-dione
CID 9950408

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one (CID 155563838) is (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one is N[C@@H](CS)C(=O)N1CCNC(=O)[C@@H]1CC1CCCCC1.
What is the InChIKey of (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one?
The InChIKey is AXNIXTXYYMIRHT-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25N3O2S/c15-11(9-20)14(19)17-7-6-16-13(18)12(17)8-10-4-2-1-3-5-10/h10-12,20H,1-9,15H2,(H,16,18)/t11-,12-/m0/s1.
What are the key properties of (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one?
(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one has a molecular weight of 299.44 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one is sourced from PubChem (CID 155563838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).