methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride

C9H21ClN2O4S — CID 22859106

IUPACmethyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride
SMILESCCCCS(=O)(=O)N[C@@H](CCN)C(=O)OC.Cl
InChIInChI=1S/C9H20N2O4S.ClH/c1-3-4-7-16(13,14)11-8(5-6-10)9(12)15-2;/h8,11H,3-7,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyQDGARCKDFJQXSR-QRPNPIFTSA-N
MW288.80 g/mol
LogP0.02
Rot. Bonds8

About methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride

methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride (PubChem CID 22859106) has the molecular formula C9H21ClN2O4S and a molecular weight of 288.80 g/mol. Its IUPAC name is methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride
PubChem CID22859106
Molecular FormulaC9H21ClN2O4S
Molecular Weight288.80 g/mol
Exact Mass288.09
IUPAC Namemethyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride
SMILESCCCCS(=O)(=O)N[C@@H](CCN)C(=O)OC.Cl
InChIInChI=1S/C9H20N2O4S.ClH/c1-3-4-7-16(13,14)11-8(5-6-10)9(12)15-2;/h8,11H,3-7,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyQDGARCKDFJQXSR-QRPNPIFTSA-N
XLogP0.02
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-2-(butylsulfonylamino)propanoate
CID 19066399
methyl (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 10752421
methyl (2R)-2-(butylsulfonylamino)-3-hydroxypropanoate
CID 93038199
methyl 4-amino-2-(butylsulfonylamino)-4-oxobutanoate
CID 57264871
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
N-(1-amino-4-methylpentan-3-yl)butane-1-sulfonamide
CID 106357360
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
methyl 2-(butylsulfonylamino)-3-[4-(2-hydroxyethylamino)phenyl]propanoate
CID 70075548
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
methyl 4-amino-2-(propan-2-ylamino)butanoate
CID 105435859

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride?
The IUPAC name of methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride (CID 22859106) is methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride is CCCCS(=O)(=O)N[C@@H](CCN)C(=O)OC.Cl.
What is the InChIKey of methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride?
The InChIKey is QDGARCKDFJQXSR-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H20N2O4S.ClH/c1-3-4-7-16(13,14)11-8(5-6-10)9(12)15-2;/h8,11H,3-7,10H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride?
methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride has a molecular weight of 288.80 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-amino-2-(butylsulfonylamino)butanoate;hydrochloride is sourced from PubChem (CID 22859106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).