methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid

C16H26N2O7S — CID 87499570

IUPACmethyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)[C@H](CN)NC(=O)OCC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H18N2O4.C7H8O3S/c1-6(2)5-15-9(13)11-7(4-10)8(12)14-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,4-5,10H2,1-3H3,(H,11,13);2-5H,1H3,(H,8,9,10)/t7-;/m0./s1
InChIKeySITJPWYXIIKXKB-FJXQXJEOSA-N
MW390.46 g/mol
LogP1.11
Rot. Bonds6

About methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid

methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid (PubChem CID 87499570) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid
PubChem CID87499570
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Namemethyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)[C@H](CN)NC(=O)OCC(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H18N2O4.C7H8O3S/c1-6(2)5-15-9(13)11-7(4-10)8(12)14-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,4-5,10H2,1-3H3,(H,11,13);2-5H,1H3,(H,8,9,10)/t7-;/m0./s1
InChIKeySITJPWYXIIKXKB-FJXQXJEOSA-N
XLogP1.11
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.11
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

benzenesulfonic acid;methyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 161285554
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid
CID 91315045
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
CID 86627878
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
4-methylbenzenesulfonic acid
CID 157221593
methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
CID 15952534
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid?
The IUPAC name of methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid (CID 87499570) is methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid is COC(=O)[C@H](CN)NC(=O)OCC(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid?
The InChIKey is SITJPWYXIIKXKB-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H18N2O4.C7H8O3S/c1-6(2)5-15-9(13)11-7(4-10)8(12)14-3;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,4-5,10H2,1-3H3,(H,11,13);2-5H,1H3,(H,8,9,10)/t7-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid?
methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87499570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).