(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate

C25H37N3O9S — CID 158841372

IUPAC(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate
SMILESCC(C)[C@H](N)C(=O)O.CC[C@@H](C)[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18N2O4.C7H8O3S.C5H11NO2/c1-3-9(2)12(14)13(16)19-8-10-4-6-11(7-5-10)15(17)18;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(6)5(7)8/h4-7,9,12H,3,8,14H2,1-2H3;2-5H,1H3,(H,8,9,10);3-4H,6H2,1-2H3,(H,7,8)/t9-,12-;;4-/m1.0/s1
InChIKeyIYHBDMIEVHQBBX-IFXIFENWSA-N
MW555.65 g/mol
LogP3.31
Rot. Bonds9

About (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate

(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate (PubChem CID 158841372) has the molecular formula C25H37N3O9S and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate
PubChem CID158841372
Molecular FormulaC25H37N3O9S
Molecular Weight555.65 g/mol
Exact Mass555.23
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate
SMILESCC(C)[C@H](N)C(=O)O.CC[C@@H](C)[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H18N2O4.C7H8O3S.C5H11NO2/c1-3-9(2)12(14)13(16)19-8-10-4-6-11(7-5-10)15(17)18;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(6)5(7)8/h4-7,9,12H,3,8,14H2,1-2H3;2-5H,1H3,(H,8,9,10);3-4H,6H2,1-2H3,(H,7,8)/t9-,12-;;4-/m1.0/s1
InChIKeyIYHBDMIEVHQBBX-IFXIFENWSA-N
XLogP3.31
TPSA213.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[(4-nitrophenyl)methylamino]butanoic acid;4-methylbenzenesulfonic acid
CID 88770479
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 87853296
2-hydroxyethyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
CID 91824235
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
2-amino-3-methylbutanoic acid;benzenesulfonic acid
CID 162223719
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate (CID 158841372) is (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate is CC(C)[C@H](N)C(=O)O.CC[C@@H](C)[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate?
The InChIKey is IYHBDMIEVHQBBX-IFXIFENWSA-N. The full InChI is InChI=1S/C13H18N2O4.C7H8O3S.C5H11NO2/c1-3-9(2)12(14)13(16)19-8-10-4-6-11(7-5-10)15(17)18;1-6-2-4-7(5-3-6)11(8,9)10;1-3(2)4(6)5(7)8/h4-7,9,12H,3,8,14H2,1-2H3;2-5H,1H3,(H,8,9,10);3-4H,6H2,1-2H3,(H,7,8)/t9-,12-;;4-/m1.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate?
(2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate has a molecular weight of 555.65 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2R,3R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 158841372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).