2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine

C21H40N2O4S — CID 139600524

IUPAC2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)NC(CSC(C)CCO)C(=O)O
InChIInChI=1S/C12H23N.C9H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h11-13H,1-10H2;6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyFUBHBRRJHGBLML-UHFFFAOYSA-N
MW416.63 g/mol
LogP3.32
Rot. Bonds9

About 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine

2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine (PubChem CID 139600524) has the molecular formula C21H40N2O4S and a molecular weight of 416.63 g/mol. Its IUPAC name is 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

Compound Name2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
PubChem CID139600524
Molecular FormulaC21H40N2O4S
Molecular Weight416.63 g/mol
Exact Mass416.27
IUPAC Name2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
SMILESC1CCC(NC2CCCCC2)CC1.CC(=O)NC(CSC(C)CCO)C(=O)O
InChIInChI=1S/C12H23N.C9H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h11-13H,1-10H2;6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyFUBHBRRJHGBLML-UHFFFAOYSA-N
XLogP3.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
(2S)-2-acetamido-3-[(2S)-4-hydroxybutan-2-yl]sulfanylpropanoic acid
CID 40642498
N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 163285207
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 66139089
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 139026060
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)
CID 163409017
(2R)-2-(cycloheptylcarbamoylamino)-4-hydroxybutanoic acid
CID 114005381
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine?
The IUPAC name of 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine (CID 139600524) is 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine.
What is the SMILES notation for 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine?
The canonical SMILES for 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.CC(=O)NC(CSC(C)CCO)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine?
The InChIKey is FUBHBRRJHGBLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C9H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h11-13H,1-10H2;6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine?
2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine has a molecular weight of 416.63 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 139600524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).