benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C15H25ClN2O7S — CID 161285554

IUPACbenzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CN)NC(=O)OC(C)(C)C.Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H18N2O4.C6H6O3S.ClH/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;7-10(8,9)6-4-2-1-3-5-6;/h6H,5,10H2,1-4H3,(H,11,13);1-5H,(H,7,8,9);1H/t6-;;/m0../s1
InChIKeyRDOCTIHKJVLRJF-ILKKLZGPSA-N
MW412.89 g/mol
LogP1.37
Rot. Bonds4

About benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 161285554) has the molecular formula C15H25ClN2O7S and a molecular weight of 412.89 g/mol. Its IUPAC name is benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID161285554
Molecular FormulaC15H25ClN2O7S
Molecular Weight412.89 g/mol
Exact Mass412.11
IUPAC Namebenzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CN)NC(=O)OC(C)(C)C.Cl.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C9H18N2O4.C6H6O3S.ClH/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;7-10(8,9)6-4-2-1-3-5-6;/h6H,5,10H2,1-4H3,(H,11,13);1-5H,(H,7,8,9);1H/t6-;;/m0../s1
InChIKeyRDOCTIHKJVLRJF-ILKKLZGPSA-N
XLogP1.37
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid
CID 87499570
methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153372579
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 161285554) is benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is COC(=O)[C@H](CN)NC(=O)OC(C)(C)C.Cl.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is RDOCTIHKJVLRJF-ILKKLZGPSA-N. The full InChI is InChI=1S/C9H18N2O4.C6H6O3S.ClH/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;7-10(8,9)6-4-2-1-3-5-6;/h6H,5,10H2,1-4H3,(H,11,13);1-5H,(H,7,8,9);1H/t6-;;/m0../s1.
What are the key properties of benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 161285554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).