(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride

C18H29ClN2O5S — CID 67862800

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)NC2(CO)CCCCC2)cc1.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-26(24,25)14-7-5-13(6-8-14)11-15(19)16(22)17(23)20-18(12-21)9-3-2-4-10-18;/h5-8,15-16,21-22H,2-4,9-12,19H2,1H3,(H,20,23);1H/t15-,16+;/m1./s1
InChIKeyANMQULSNBSBGCH-RCPFAERMSA-N
MW420.96 g/mol
LogP0.55
Rot. Bonds7

About (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride

(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride (PubChem CID 67862800) has the molecular formula C18H29ClN2O5S and a molecular weight of 420.96 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride
PubChem CID67862800
Molecular FormulaC18H29ClN2O5S
Molecular Weight420.96 g/mol
Exact Mass420.15
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)NC2(CO)CCCCC2)cc1.Cl
InChIInChI=1S/C18H28N2O5S.ClH/c1-26(24,25)14-7-5-13(6-8-14)11-15(19)16(22)17(23)20-18(12-21)9-3-2-4-10-18;/h5-8,15-16,21-22H,2-4,9-12,19H2,1H3,(H,20,23);1H/t15-,16+;/m1./s1
InChIKeyANMQULSNBSBGCH-RCPFAERMSA-N
XLogP0.55
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride (CID 67862800) is (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride is CS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)NC2(CO)CCCCC2)cc1.Cl.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride?
The InChIKey is ANMQULSNBSBGCH-RCPFAERMSA-N. The full InChI is InChI=1S/C18H28N2O5S.ClH/c1-26(24,25)14-7-5-13(6-8-14)11-15(19)16(22)17(23)20-18(12-21)9-3-2-4-10-18;/h5-8,15-16,21-22H,2-4,9-12,19H2,1H3,(H,20,23);1H/t15-,16+;/m1./s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride?
(2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[1-(hydroxymethyl)cyclohexyl]-4-(4-methylsulfonylphenyl)butanamide;hydrochloride is sourced from PubChem (CID 67862800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).