(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid

C45H67N3O13S — CID 160737709

IUPAC(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.CC(=O)O.CC(C)C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H21NO3.C13H19NO2.C8H15NO3.C7H8O3S.C2H4O2/c1-11(2)9-14(16-12(3)17)15(18)19-10-13-7-5-4-6-8-13;1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-5(2)4-7(8(11)12)9-6(3)10;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4/h4-8,11,14H,9-10H2,1-3H3,(H,16,17);3-7,10,12H,8-9,14H2,1-2H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10);1H3,(H,3,4)/t14-;12-;7-;;/m000../s1
InChIKeyHNMBDVZUYQDWIL-IZOANGOJSA-N
MW890.11 g/mol
LogP6.34
Rot. Bonds16

About (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid

(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid (PubChem CID 160737709) has the molecular formula C45H67N3O13S and a molecular weight of 890.11 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
PubChem CID160737709
Molecular FormulaC45H67N3O13S
Molecular Weight890.11 g/mol
Exact Mass889.44
IUPAC Name(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.CC(=O)O.CC(C)C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H21NO3.C13H19NO2.C8H15NO3.C7H8O3S.C2H4O2/c1-11(2)9-14(16-12(3)17)15(18)19-10-13-7-5-4-6-8-13;1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-5(2)4-7(8(11)12)9-6(3)10;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4/h4-8,11,14H,9-10H2,1-3H3,(H,16,17);3-7,10,12H,8-9,14H2,1-2H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10);1H3,(H,3,4)/t14-;12-;7-;;/m000../s1
InChIKeyHNMBDVZUYQDWIL-IZOANGOJSA-N
XLogP6.34
TPSA265.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.11
LogP ≤ 56.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
8-[2-amino-3-(4-hydroxyphenyl)propanoyl]oxyoctyl 3-(4-hydroxyphenyl)-2-methylpropanoate;2-(2-amino-4-methylpentanoyl)oxyethyl 2-amino-4-methylpentanoate;8-(2-amino-4-methylpentanoyl)oxyoctyl 2-amino-4-methylpentanoate;8-(2-amino-3-phenylpropanoyl)oxyoctyl 2-amino-3-phenylpropanoate;methane;tris(4-methylbenzenesulfonic acid);dihydrochloride
CID 158611117
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid (CID 160737709) is (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid is CC(=O)N[C@@H](CC(C)C)C(=O)O.CC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.CC(=O)O.CC(C)C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid?
The InChIKey is HNMBDVZUYQDWIL-IZOANGOJSA-N. The full InChI is InChI=1S/C15H21NO3.C13H19NO2.C8H15NO3.C7H8O3S.C2H4O2/c1-11(2)9-14(16-12(3)17)15(18)19-10-13-7-5-4-6-8-13;1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-5(2)4-7(8(11)12)9-6(3)10;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4/h4-8,11,14H,9-10H2,1-3H3,(H,16,17);3-7,10,12H,8-9,14H2,1-2H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12);2-5H,1H3,(H,8,9,10);1H3,(H,3,4)/t14-;12-;7-;;/m000../s1.
What are the key properties of (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid?
(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid has a molecular weight of 890.11 g/mol, XLogP of 6.34, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 160737709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).