(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride

C15H25ClN2O7S2 — CID 52946775

IUPAC(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C15H24N2O7S2.ClH/c1-25(21,22)8-7-12(16)15(20)17-13(9-18)14(19)10-3-5-11(6-4-10)26(2,23)24;/h3-6,12-14,18-19H,7-9,16H2,1-2H3,(H,17,20);1H/t12-,13+,14+;/m0./s1
InChIKeyGQKSRPMPVDQGDZ-SOIKFHLCSA-N
MW444.96 g/mol
LogP-1.22
Rot. Bonds9

About (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride

(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 52946775) has the molecular formula C15H25ClN2O7S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID52946775
Molecular FormulaC15H25ClN2O7S2
Molecular Weight444.96 g/mol
Exact Mass444.08
IUPAC Name(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C15H24N2O7S2.ClH/c1-25(21,22)8-7-12(16)15(20)17-13(9-18)14(19)10-3-5-11(6-4-10)26(2,23)24;/h3-6,12-14,18-19H,7-9,16H2,1-2H3,(H,17,20);1H/t12-,13+,14+;/m0./s1
InChIKeyGQKSRPMPVDQGDZ-SOIKFHLCSA-N
XLogP-1.22
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride (CID 52946775) is (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride is CS(=O)(=O)CC[C@H](N)C(=O)N[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is GQKSRPMPVDQGDZ-SOIKFHLCSA-N. The full InChI is InChI=1S/C15H24N2O7S2.ClH/c1-25(21,22)8-7-12(16)15(20)17-13(9-18)14(19)10-3-5-11(6-4-10)26(2,23)24;/h3-6,12-14,18-19H,7-9,16H2,1-2H3,(H,17,20);1H/t12-,13+,14+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride?
(2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 444.96 g/mol, XLogP of -1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 52946775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).